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

83
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 146.3
[M+Na]+ 252.03010 153.7
[M-H]- 228.03360 148.9
[M+NH4]+ 247.07470 163.6
[M+K]+ 268.00404 150.8
[M+H-H2O]+ 212.03814 140.5
[M+HCOO]- 274.03908 163.7
[M+CH3COO]- 288.05473 185.5
[M+Na-2H]- 250.01555 150.3
[M]+ 229.04033 148.5
[M]- 229.04143 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