PubChemLite - Copper monochlorophthalocyanine (C32H20N8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9C4C=CC=C9

InChI

InChI=1S/C32H20N8/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/h1-18H,(H2,33,34,35,36,37,38,39,40)

InChIKey

BPNCVQXICFDXNX-UHFFFAOYSA-N

Compound name

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene

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]+	517.18838	181.8
[M+Na]+	539.17032	192.6
[M-H]-	515.17382	182.2
[M+NH4]+	534.21492	189.5
[M+K]+	555.14426	185.3
[M+H-H2O]+	499.17836	175.0
[M+HCOO]-	561.17930	189.0
[M+CH3COO]-	575.19495	188.0
[M+Na-2H]-	537.15577	184.1
[M]+	516.18055	187.2
[M]-	516.18165	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.18838

181.8

[M+Na]+

539.17032

192.6

[M-H]-

515.17382

182.2

[M+NH4]+

534.21492

189.5

[M+K]+

555.14426

185.3

[M+H-H2O]+

499.17836

175.0

[M+HCOO]-

561.17930

189.0

[M+CH3COO]-

575.19495

188.0

[M+Na-2H]-

537.15577

184.1

[M]+

516.18055

187.2

[M]-

516.18165

187.2

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

Copper monochlorophthalocyanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe