CID 506056

4-(methylsulfamoyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

163
Patents

215.02522 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.032496 141.8
[M+Na]+ 238.014438 149.7
[M-H]- 214.017944 144.6
[M+NH4]+ 233.059043 159.7
[M+K]+ 253.988378 147.0
[M+H-H2O]+ 198.022480 136.2
[M+HCOO]- 260.023421 159.6
[M+CH3COO]- 274.039071 182.5
[M+Na-2H]- 235.999886 146.3
[M]+ 215.02467142 143.6
[M]- 215.02576858 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