CID 6102684

5-methyl-2-[(phenylsulfonyl)amino]benzoic acid

Structural Information

Molecular Formula
C14H13NO4S
SMILES
CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)
InChIKey
HXQLTRSIZRSFTR-UHFFFAOYSA-N
Compound name
2-(benzenesulfonamido)-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

291.05652 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06380 162.7
[M+Na]+ 314.04574 170.2
[M-H]- 290.04924 168.5
[M+NH4]+ 309.09034 177.3
[M+K]+ 330.01968 165.8
[M+H-H2O]+ 274.05378 155.6
[M+HCOO]- 336.05472 180.1
[M+CH3COO]- 350.07037 197.8
[M+Na-2H]- 312.03119 166.5
[M]+ 291.05597 164.6
[M]- 291.05707 164.6
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