CID 252654

3-(methylsulfamoyl)benzoic acid

Structural Information

Molecular Formula
C8H9NO4S
SMILES
CNS(=O)(=O)C1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C8H9NO4S/c1-9-14(12,13)7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKey
UTZKLODUDPSLBT-UHFFFAOYSA-N
Compound name
3-(methylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

198
Patents

215.02522 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.03250 141.8
[M+Na]+ 238.01444 149.7
[M-H]- 214.01794 144.6
[M+NH4]+ 233.05904 159.7
[M+K]+ 253.98838 147.0
[M+H-H2O]+ 198.02248 136.2
[M+HCOO]- 260.02342 159.6
[M+CH3COO]- 274.03907 182.5
[M+Na-2H]- 235.99989 146.3
[M]+ 215.02467 143.6
[M]- 215.02577 143.6
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