CID 362838

2-benzenesulfonamidopropanoic acid

Structural Information

Molecular Formula
C9H11NO4S
SMILES
CC(C(=O)O)NS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H11NO4S/c1-7(9(11)12)10-15(13,14)8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)
InChIKey
KHLXTMZRKBVYST-UHFFFAOYSA-N
Compound name
2-(benzenesulfonamido)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

102
Patents

229.04088 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04816 146.7
[M+Na]+ 252.03010 152.9
[M-H]- 228.03360 149.0
[M+NH4]+ 247.07470 163.6
[M+K]+ 268.00404 150.6
[M+H-H2O]+ 212.03814 140.8
[M+HCOO]- 274.03908 163.2
[M+CH3COO]- 288.05473 185.2
[M+Na-2H]- 250.01555 150.3
[M]+ 229.04033 147.9
[M]- 229.04143 147.9
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