CID 9991796

91702-98-6

Structural Information

Molecular Formula

C₁₂H₁₄O₃S

SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C12H14O3S/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)

InChIKey

BCAAXVOKLXDSPD-UHFFFAOYSA-N

Compound name

2-(acetylsulfanylmethyl)-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 274
Patents: 238.06636 Da
Monoisotopic Mass: 2.1
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]+	239.07364	153.1
[M+Na]+	261.05558	162.8
[M+NH4]+	256.10018	160.1
[M+K]+	277.02952	156.2
[M-H]-	237.05908	153.3
[M+Na-2H]-	259.04103	157.0
[M]+	238.06581	154.7
[M]-	238.06691	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe