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]+ 213.05800 144.5
[M+Na]+ 235.03994 150.9
[M-H]- 211.04344 146.7
[M+NH4]+ 230.08454 162.7
[M+K]+ 251.01388 148.1
[M+H-H2O]+ 195.04798 138.6
[M+HCOO]- 257.04892 160.9
[M+CH3COO]- 271.06457 181.6
[M+Na-2H]- 233.02539 146.2
[M]+ 212.05017 146.7
[M]- 212.05127 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