CID 290218

22536-46-5

Structural Information

Molecular Formula

C₁₀H₁₀O₃S

SMILES

C1=CC=C(C=C1)C(=O)CSCC(=O)O

InChI

InChI=1S/C10H10O3S/c11-9(6-14-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

InChIKey

NNNVHZPLMZHPBQ-UHFFFAOYSA-N

Compound name

2-phenacylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 10
Patents: 210.03506 Da
Monoisotopic Mass: 1.9
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]+	211.04234	144.1
[M+Na]+	233.02428	150.5
[M-H]-	209.02778	146.3
[M+NH4]+	228.06888	162.3
[M+K]+	248.99822	147.7
[M+H-H2O]+	193.03232	138.2
[M+HCOO]-	255.03326	160.5
[M+CH3COO]-	269.04891	181.5
[M+Na-2H]-	231.00973	145.8
[M]+	210.03451	146.3
[M]-	210.03561	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe