PubChemLite - Tin, dichloro(29h,31h-phthalocyaninato(2-)-kappan29,kappan30,kappan31,kappan32)-, (oc-6-12)- (C32H16Cl2N8Sn)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C6N4[Sn](N7C(=NC2=N3)C8=CC=CC=C8C7=NC9=NC(=N6)C1=CC=CC=C19)(Cl)Cl

InChI

InChI=1S/C32H16N8.2ClH.Sn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;/h1-16H;2*1H;/q-2;;;+4/p-2

InChIKey

BBRNKSXHHJRNHK-UHFFFAOYSA-L

Compound name

38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-stannadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	702.99698	205.6
[M+Na]+	724.97892	217.3
[M-H]-	700.98242	203.7
[M+NH4]+	720.02352	211.8
[M+K]+	740.95286	212.0
[M+H-H2O]+	684.98696	195.0
[M+HCOO]-	746.98790	204.6
[M+CH3COO]-	761.00355	209.6
[M+Na-2H]-	722.96437	204.0
[M]+	701.98915	215.6
[M]-	701.99025	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.99698

205.6

[M+Na]+

724.97892

217.3

[M-H]-

700.98242

203.7

[M+NH4]+

720.02352

211.8

[M+K]+

740.95286

212.0

[M+H-H2O]+

684.98696

195.0

[M+HCOO]-

746.98790

204.6

[M+CH3COO]-

761.00355

209.6

[M+Na-2H]-

722.96437

204.0

[M]+

701.98915

215.6

[M]-

701.99025

215.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tin, dichloro(29h,31h-phthalocyaninato(2-)-kappan29,kappan30,kappan31,kappan32)-, (oc-6-12)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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