CID 135566093

Phthalocyanine green

Structural Information

Molecular Formula
C32H3Cl15N8
SMILES
C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=NC4=NC(=NC5=NC(=NC6=C7C(=C(N6)N=C2N3)C(=C(C(=C7Cl)Cl)Cl)Cl)C8=C5C(=C(C(=C8Cl)Cl)Cl)Cl)C9=C4C(=C(C(=C9Cl)Cl)Cl)Cl
InChI
InChI=1S/C32H3Cl15N8/c33-3-1-2-4(12(35)11(3)34)26-48-25(2)49-27-5-6(14(37)20(43)19(42)13(5)36)29(51-27)53-31-9-10(18(41)24(47)23(46)17(9)40)32(55-31)54-30-8-7(28(50-26)52-30)15(38)21(44)22(45)16(8)39/h1H,(H2,48,49,50,51,52,53,54,55)
InChIKey
XTMNBKLQINJVPL-UHFFFAOYSA-N
Compound name
5,6,7,8,15,16,17,23,24,25,26,32,33,34,35-pentadecachloro-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-1,3,5,7,9,11,13,15,17,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

3298
Patents

1023.5809 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.588176 223.5
[M+Na]+ 1046.570118 221.4
[M-H]- 1022.573624 209.3
[M+NH4]+ 1041.614723 217.3
[M+K]+ 1062.544058 230.8
[M+H-H2O]+ 1006.578160 214.8
[M+HCOO]- 1068.579101 199.8
[M+CH3COO]- 1082.594751 214.0
[M+Na-2H]- 1044.555566 207.4
[M]+ 1023.58035142 209.3
[M]- 1023.58144858 209.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.