CID 3091374

4-(3-nitro-benzenesulfonylamino)-benzoic acid

Structural Information

Molecular Formula
C13H10N2O6S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H10N2O6S/c16-13(17)9-4-6-10(7-5-9)14-22(20,21)12-3-1-2-11(8-12)15(18)19/h1-8,14H,(H,16,17)
InChIKey
CXOGYGMKNVZTHS-UHFFFAOYSA-N
Compound name
4-[(3-nitrophenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

322.02597 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.03325 165.1
[M+Na]+ 345.01519 170.4
[M-H]- 321.01869 170.7
[M+NH4]+ 340.05979 176.9
[M+K]+ 360.98913 162.6
[M+H-H2O]+ 305.02323 161.9
[M+HCOO]- 367.02417 183.6
[M+CH3COO]- 381.03982 195.5
[M+Na-2H]- 343.00064 172.0
[M]+ 322.02542 164.5
[M]- 322.02652 164.5
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.