CID 366584

Nsc635210

Structural Information

Molecular Formula
C14H12N2O6S
SMILES
C1=CC(=CC=C1N)S(=O)(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O6S/c15-11-3-5-12(6-4-11)23(21,22)8-10-2-1-9(14(17)18)7-13(10)16(19)20/h1-7H,8,15H2,(H,17,18)
InChIKey
LRQVYLGFGGKPQX-UHFFFAOYSA-N
Compound name
4-[(4-aminophenyl)sulfonylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0416 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04888 169.9
[M+Na]+ 359.03082 175.6
[M-H]- 335.03432 175.1
[M+NH4]+ 354.07542 181.1
[M+K]+ 375.00476 167.2
[M+H-H2O]+ 319.03886 166.7
[M+HCOO]- 381.03980 187.4
[M+CH3COO]- 395.05545 199.1
[M+Na-2H]- 357.01627 174.7
[M]+ 336.04105 169.1
[M]- 336.04215 169.1
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.