CID 3161908

3-(4-sulfamoylphenyl)propanoic acid

Structural Information

Molecular Formula
C9H11NO4S
SMILES
C1=CC(=CC=C1CCC(=O)O)S(=O)(=O)N
InChI
InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
InChIKey
JUEONDBIBADVGD-UHFFFAOYSA-N
Compound name
3-(4-sulfamoylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

53
Patents

229.04088 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04816 146.8
[M+Na]+ 252.03010 154.2
[M-H]- 228.03360 148.8
[M+NH4]+ 247.07470 163.8
[M+K]+ 268.00404 150.9
[M+H-H2O]+ 212.03814 140.9
[M+HCOO]- 274.03908 163.6
[M+CH3COO]- 288.05473 185.0
[M+Na-2H]- 250.01555 149.7
[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