CID 117940

27152-80-3

Structural Information

Molecular Formula
C13H12N4O5S
SMILES
C1=CC(=CC=C1NCS(=O)(=O)O)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N4O5S/c18-17(19)13-7-5-12(6-8-13)16-15-11-3-1-10(2-4-11)14-9-23(20,21)22/h1-8,14H,9H2,(H,20,21,22)
InChIKey
CFOZQMMNOVMXJK-UHFFFAOYSA-N
Compound name
[4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

336.05283 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06011 168.0
[M+Na]+ 359.04205 172.8
[M-H]- 335.04555 175.8
[M+NH4]+ 354.08665 179.9
[M+K]+ 375.01599 165.3
[M+H-H2O]+ 319.05009 163.2
[M+HCOO]- 381.05103 191.9
[M+CH3COO]- 395.06668 207.0
[M+Na-2H]- 357.02750 177.8
[M]+ 336.05228 168.4
[M]- 336.05338 168.4
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

patents stripe