CID 9813367

339530-91-5

Structural Information

Molecular Formula

C₁₀H₁₁FO₃S

SMILES

CC(CSC1=CC=C(C=C1)F)(C(=O)O)O

InChI

InChI=1S/C10H11FO3S/c1-10(14,9(12)13)6-15-8-4-2-7(11)3-5-8/h2-5,14H,6H2,1H3,(H,12,13)

InChIKey

CTYJERNWLVBMTF-UHFFFAOYSA-N

Compound name

3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 230.04129 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.04857	149.8
[M+Na]+	253.03051	159.0
[M+NH4]+	248.07511	156.2
[M+K]+	269.00445	153.1
[M-H]-	229.03401	148.1
[M+Na-2H]-	251.01596	153.2
[M]+	230.04074	150.9
[M]-	230.04184	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe