CID 4985762

3-(n,n-dimethylsulfamoyl)benzoic acid

Structural Information

Molecular Formula
C9H11NO4S
SMILES
CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C9H11NO4S/c1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey
ZYUAOEFMKIYOPZ-UHFFFAOYSA-N
Compound name
3-(dimethylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

168
Patents

229.04088 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04816 145.6
[M+Na]+ 252.03010 153.2
[M-H]- 228.03360 149.7
[M+NH4]+ 247.07470 163.5
[M+K]+ 268.00404 151.7
[M+H-H2O]+ 212.03814 139.7
[M+HCOO]- 274.03908 163.5
[M+CH3COO]- 288.05473 188.9
[M+Na-2H]- 250.01555 149.0
[M]+ 229.04033 149.1
[M]- 229.04143 149.1
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