CID 43538143

3-[(4-fluorophenyl)sulfanyl]-2-methylpropanoic acid

Structural Information

Molecular Formula
C10H11FO2S
SMILES
CC(CSC1=CC=C(C=C1)F)C(=O)O
InChI
InChI=1S/C10H11FO2S/c1-7(10(12)13)6-14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKey
IVJVOKXHGHSVSE-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.04637 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05365 143.1
[M+Na]+ 237.03559 150.2
[M-H]- 213.03909 144.2
[M+NH4]+ 232.08019 161.5
[M+K]+ 253.00953 147.1
[M+H-H2O]+ 197.04363 136.6
[M+HCOO]- 259.04457 158.0
[M+CH3COO]- 273.06022 184.2
[M+Na-2H]- 235.02104 143.5
[M]+ 214.04582 143.8
[M]- 214.04692 143.8
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.