CID 172593

93966-72-4

Structural Information

Molecular Formula
C22H17N4O13PS3
SMILES
C1=CC(=CC(=C1)P(=O)(O)O)N=NC2=CC(=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C22H17N4O13PS3/c27-18-7-4-12-8-16(41(31,32)33)11-20(43(37,38)39)21(12)22(18)26-25-17-6-5-14(10-19(17)42(34,35)36)24-23-13-2-1-3-15(9-13)40(28,29)30/h1-11,27H,(H2,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
HJBVBKCRIMMOCK-UHFFFAOYSA-N
Compound name
7-hydroxy-8-[[4-[(3-phosphonophenyl)diazenyl]-2-sulfophenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

671.9692 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.976476 235.0
[M+Na]+ 694.958418 247.6
[M-H]- 670.961924 238.1
[M+NH4]+ 690.003023 240.8
[M+K]+ 710.932358 235.0
[M+H-H2O]+ 654.966460 221.5
[M+HCOO]- 716.967401 242.5
[M+CH3COO]- 730.983051 266.9
[M+Na-2H]- 692.943866 254.9
[M]+ 671.96865142 263.4
[M]- 671.96974858 263.4
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.