CID 417017

3-benzenesulfonamidopropanoic acid

Structural Information

Molecular Formula
C9H11NO4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)NCCC(=O)O
InChI
InChI=1S/C9H11NO4S/c11-9(12)6-7-10-15(13,14)8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
InChIKey
IRSJDWBJMSUIBW-UHFFFAOYSA-N
Compound name
3-(benzenesulfonamido)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

82
Patents

229.04088 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04816 146.8
[M+Na]+ 252.03010 153.4
[M-H]- 228.03360 149.0
[M+NH4]+ 247.07470 163.8
[M+K]+ 268.00404 150.4
[M+H-H2O]+ 212.03814 140.7
[M+HCOO]- 274.03908 164.3
[M+CH3COO]- 288.05473 184.3
[M+Na-2H]- 250.01555 151.5
[M]+ 229.04033 148.6
[M]- 229.04143 148.6
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