CID 136150873

Chloro-29h,31h-phthalocyanine

Structural Information

Molecular Formula
C32H17ClN8
SMILES
C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)NC6=NC(=NC7=NC(=NC2=N3)C8=CC=CC=C87)C9=C6C(=CC=C9)Cl
InChI
InChI=1S/C32H17ClN8/c33-23-15-7-14-22-24(23)32-40-30-21-13-6-5-12-20(21)28(38-30)36-26-17-9-2-1-8-16(17)25(34-26)35-27-18-10-3-4-11-19(18)29(37-27)39-31(22)41-32/h1-15H,(H2,34,35,36,37,38,39,40,41)
InChIKey
CJVIJSBNZVSZNE-UHFFFAOYSA-N
Compound name
32-chloro-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(40),4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31(36),32,34-nonadecaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

548.12646 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.13374 190.3
[M+Na]+ 571.11568 202.3
[M-H]- 547.11918 190.5
[M+NH4]+ 566.16028 197.8
[M+K]+ 587.08962 194.9
[M+H-H2O]+ 531.12372 183.0
[M+HCOO]- 593.12466 193.4
[M+CH3COO]- 607.14031 196.2
[M+Na-2H]- 569.10113 191.3
[M]+ 548.12591 197.9
[M]- 548.12701 197.9
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.