PubChemLite - Gallium(iii)-phthalocyanine chloride (C32H16ClGaN8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H16N8.ClH.Ga/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;1H;/q-2;;+3/p-1

InChIKey

PRMHOXAMWFXGCO-UHFFFAOYSA-M

Compound name

38-chloro-9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[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]+	617.05153	193.5
[M+Na]+	639.03347	204.1
[M-H]-	615.03697	192.5
[M+NH4]+	634.07807	199.2
[M+K]+	655.00741	199.1
[M+H-H2O]+	599.04151	185.8
[M+HCOO]-	661.04245	197.0
[M+CH3COO]-	675.05810	198.5
[M+Na-2H]-	637.01892	192.9
[M]+	616.04370	202.4
[M]-	616.04480	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.05153

193.5

[M+Na]+

639.03347

204.1

[M-H]-

615.03697

192.5

[M+NH4]+

634.07807

199.2

[M+K]+

655.00741

199.1

[M+H-H2O]+

599.04151

185.8

[M+HCOO]-

661.04245

197.0

[M+CH3COO]-

675.05810

198.5

[M+Na-2H]-

637.01892

192.9

[M]+

616.04370

202.4

[M]-

616.04480

202.4

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

Gallium(iii)-phthalocyanine chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe