CID 555252

10154-71-9

Structural Information

Molecular Formula
C9H10O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CCC(=O)O
InChI
InChI=1S/C9H10O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKey
WGTYYNCSWCKXAI-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

430
Patents

214.02998 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.03726 144.4
[M+Na]+ 237.01920 154.7
[M+NH4]+ 232.06380 151.1
[M+K]+ 252.99314 148.7
[M-H]- 213.02270 143.8
[M+Na-2H]- 235.00465 149.0
[M]+ 214.02943 146.0
[M]- 214.03053 146.0
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