CID 655752

2-(n-methylmethanesulfonamido)benzoic acid

Structural Information

Molecular Formula
C9H11NO4S
SMILES
CN(C1=CC=CC=C1C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C9H11NO4S/c1-10(15(2,13)14)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey
OXAJWSLXTCIFFP-UHFFFAOYSA-N
Compound name
2-[methyl(methylsulfonyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

55
Patents

229.04088 Da
Monoisotopic Mass

0.6
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