CID 39853

Benzoic acid, 2-(((4-fluorophenyl)sulfonyl)amino)-

Structural Information

Molecular Formula
C13H10FNO4S
SMILES
C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H10FNO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)
InChIKey
YPVRMONLTQLVQE-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

295.03146 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.03874 160.7
[M+Na]+ 318.02068 168.6
[M-H]- 294.02418 165.2
[M+NH4]+ 313.06528 175.0
[M+K]+ 333.99462 164.0
[M+H-H2O]+ 278.02872 152.7
[M+HCOO]- 340.02966 177.4
[M+CH3COO]- 354.04531 197.5
[M+Na-2H]- 316.00613 164.4
[M]+ 295.03091 161.1
[M]- 295.03201 161.1
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