CID 3858085

2-(3-nitrobenzenesulfonamido)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.02597 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

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