CID 61303533

4-(4-fluorobenzenesulfinyl)butanoic acid

Structural Information

Molecular Formula
C10H11FO3S
SMILES
C1=CC(=CC=C1F)S(=O)CCCC(=O)O
InChI
InChI=1S/C10H11FO3S/c11-8-3-5-9(6-4-8)15(14)7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
InChIKey
VNBMTAXJMFQAEU-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)sulfinylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.04129 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04857 145.9
[M+Na]+ 253.03051 153.1
[M-H]- 229.03401 146.9
[M+NH4]+ 248.07511 163.5
[M+K]+ 269.00445 149.8
[M+H-H2O]+ 213.03855 139.1
[M+HCOO]- 275.03949 161.2
[M+CH3COO]- 289.05514 185.4
[M+Na-2H]- 251.01596 146.3
[M]+ 230.04074 147.4
[M]- 230.04184 147.4
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

No patent data available for this compound.