CID 555252

3-(benzenesulfonyl)propanoic acid

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

447
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 143.1
[M+Na]+ 237.01920 150.7
[M-H]- 213.02270 145.5
[M+NH4]+ 232.06380 161.1
[M+K]+ 252.99314 147.9
[M+H-H2O]+ 197.02724 137.6
[M+HCOO]- 259.02818 159.7
[M+CH3COO]- 273.04383 179.3
[M+Na-2H]- 235.00465 147.2
[M]+ 214.02943 145.7
[M]- 214.03053 145.7
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