CID 12727614

4-(benzenesulfinyl)butanoic acid

Structural Information

Molecular Formula
C10H12O3S
SMILES
C1=CC=C(C=C1)S(=O)CCCC(=O)O
InChI
InChI=1S/C10H12O3S/c11-10(12)7-4-8-14(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey
ANVBRYJWSURKRJ-UHFFFAOYSA-N
Compound name
4-(benzenesulfinyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

212.05072 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.057996 144.5
[M+Na]+ 235.039938 150.9
[M-H]- 211.043444 146.7
[M+NH4]+ 230.084543 162.7
[M+K]+ 251.013878 148.1
[M+H-H2O]+ 195.047980 138.6
[M+HCOO]- 257.048921 160.9
[M+CH3COO]- 271.064571 181.6
[M+Na-2H]- 233.025386 146.2
[M]+ 212.05017142 146.7
[M]- 212.05126858 146.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe