CID 135666427

21268-97-3

Structural Information

Molecular Formula
C19H14N4O8S
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C19H14N4O8S/c24-17-8-5-13(9-15(17)19(25)26)22-21-12-3-1-11(2-4-12)20-16-7-6-14(23(27)28)10-18(16)32(29,30)31/h1-10,20,24H,(H,25,26)(H,29,30,31)
InChIKey
UWSIUEVIDSQPJK-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

458.05322 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.06050 195.6
[M+Na]+ 481.04244 198.6
[M-H]- 457.04594 203.9
[M+NH4]+ 476.08704 200.4
[M+K]+ 497.01638 191.0
[M+H-H2O]+ 441.05048 189.4
[M+HCOO]- 503.05142 215.1
[M+CH3COO]- 517.06707 227.3
[M+Na-2H]- 479.02789 203.5
[M]+ 458.05267 195.7
[M]- 458.05377 195.7
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.