CID 106350

68003-38-3

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

3
References

23
Patents

355.987 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.994276 171.1
[M+Na]+ 378.976218 177.5
[M-H]- 354.979724 176.9
[M+NH4]+ 374.020823 182.6
[M+K]+ 394.950158 168.6
[M+H-H2O]+ 338.984260 169.3
[M+HCOO]- 400.985201 185.1
[M+CH3COO]- 415.000851 200.4
[M+Na-2H]- 376.961666 177.0
[M]+ 355.98645142 173.2
[M]- 355.98754858 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

literature stripe

Patent stripe

patents stripe