PubChemLite - Copper hexadecachlorophthalocyanine (C32H2Cl16N8)

Structural Information

Molecular Formula

SMILES

C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C3=NC4=NC(=NC5=C6C(=C(N5)N=C7C8=C(C(=C(C(=C8Cl)Cl)Cl)Cl)C(=N7)N=C2N3)C(=C(C(=C6Cl)Cl)Cl)Cl)C9=C4C(=C(C(=C9Cl)Cl)Cl)Cl

InChI

InChI=1S/C32H2Cl16N8/c33-9-1-2(10(34)18(42)17(9)41)26-49-25(1)53-27-3-4(12(36)20(44)19(43)11(3)35)29(50-27)55-31-7-8(16(40)24(48)23(47)15(7)39)32(52-31)56-30-6-5(28(51-30)54-26)13(37)21(45)22(46)14(6)38/h(H2,49,50,51,52,53,54,55,56)

InChIKey

PQAXGPJSVFSKAI-UHFFFAOYSA-N

Compound name

5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-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]+	1058.5492	219.4
[M+Na]+	1080.5311	216.6
[M-H]-	1056.5346	205.9
[M+NH4]+	1075.5757	213.2
[M+K]+	1096.5051	225.7
[M+H-H2O]+	1040.5392	211.2
[M+HCOO]-	1102.5401	197.6
[M+CH3COO]-	1116.5558	209.9
[M+Na-2H]-	1078.5166	203.7
[M]+	1057.5414	204.9
[M]-	1057.5424	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1058.5492

219.4

[M+Na]+

1080.5311

216.6

[M-H]-

1056.5346

205.9

[M+NH4]+

1075.5757

213.2

[M+K]+

1096.5051

225.7

[M+H-H2O]+

1040.5392

211.2

[M+HCOO]-

1102.5401

197.6

[M+CH3COO]-

1116.5558

209.9

[M+Na-2H]-

1078.5166

203.7

[M]+

1057.5414

204.9

[M]-

1057.5424

204.9

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

Copper hexadecachlorophthalocyanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe