CID 170455182

5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid

Structural Information

Molecular Formula
C18H14N4O8S2
SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)OS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C18H14N4O8S2/c23-18(24)15-11-13(6-9-16(15)30-32(27,28)29)21-20-12-4-7-14(8-5-12)31(25,26)22-17-3-1-2-10-19-17/h1-11H,(H,19,22)(H,23,24)(H,27,28,29)
InChIKey
MQGXOHHEPYGWHK-UHFFFAOYSA-N
Compound name
5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.0253 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.032576 203.7
[M+Na]+ 501.014518 208.6
[M-H]- 477.018024 211.1
[M+NH4]+ 496.059123 207.9
[M+K]+ 516.988458 204.0
[M+H-H2O]+ 461.022560 193.5
[M+HCOO]- 523.023501 217.1
[M+CH3COO]- 537.039151 233.7
[M+Na-2H]- 498.999966 212.2
[M]+ 478.02475142 208.3
[M]- 478.02584858 208.3
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.