CID 12763916

72679-02-8

Structural Information

Molecular Formula

C₁₁H₁₂O₃S

SMILES

C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/m1/s1

InChIKey

BCAYPPFBOJCRPN-MRVPVSSYSA-N

Compound name

(2S)-3-benzoylsulfanyl-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 224.05072 Da
Monoisotopic Mass: 2.4
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]+	225.05800	148.8
[M+Na]+	247.03994	158.7
[M+NH4]+	242.08454	156.0
[M+K]+	263.01388	152.3
[M-H]-	223.04344	149.1
[M+Na-2H]-	245.02539	153.0
[M]+	224.05017	150.5
[M]-	224.05127	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe