CID 3828562

96459-91-5

Structural Information

Molecular Formula
C13H9ClN2O6S
SMILES
C1=CC(=CC=C1C(=O)O)NS(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H9ClN2O6S/c14-11-6-5-10(7-12(11)16(19)20)23(21,22)15-9-3-1-8(2-4-9)13(17)18/h1-7,15H,(H,17,18)
InChIKey
SGVHZRTUPPWCED-UHFFFAOYSA-N
Compound name
4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.987 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.99428 171.1
[M+Na]+ 378.97622 177.5
[M-H]- 354.97972 176.9
[M+NH4]+ 374.02082 182.6
[M+K]+ 394.95016 168.6
[M+H-H2O]+ 338.98426 169.3
[M+HCOO]- 400.98520 185.1
[M+CH3COO]- 415.00085 200.4
[M+Na-2H]- 376.96167 177.0
[M]+ 355.98645 173.2
[M]- 355.98755 173.2
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.