CID 2773885

{3-[(methylsulfonyl)amino]phenyl}acetic acid

Structural Information

Molecular Formula
C9H11NO4S
SMILES
CS(=O)(=O)NC1=CC=CC(=C1)CC(=O)O
InChI
InChI=1S/C9H11NO4S/c1-15(13,14)10-8-4-2-3-7(5-8)6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
BIOUAIZBGSFDIS-UHFFFAOYSA-N
Compound name
2-[3-(methanesulfonamido)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

229.04088 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.048156 146.3
[M+Na]+ 252.030098 153.7
[M-H]- 228.033604 148.9
[M+NH4]+ 247.074703 163.6
[M+K]+ 268.004038 150.8
[M+H-H2O]+ 212.038140 140.5
[M+HCOO]- 274.039081 163.7
[M+CH3COO]- 288.054731 185.5
[M+Na-2H]- 250.015546 150.3
[M]+ 229.04033142 148.5
[M]- 229.04142858 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe