CID 2779087

2-[(2-phenoxyethyl)thio]acetic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

C1=CC=C(C=C1)OCCSCC(=O)O

InChI

InChI=1S/C10H12O3S/c11-10(12)8-14-7-6-13-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)

InChIKey

SHWKIHWUFNTMIB-UHFFFAOYSA-N

Compound name

2-(2-phenoxyethylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 44
Patents: 212.05072 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]+	213.057996	144.8
[M+Na]+	235.039938	151.2
[M-H]-	211.043444	146.8
[M+NH4]+	230.084543	163.1
[M+K]+	251.013878	148.5
[M+H-H2O]+	195.047980	138.7
[M+HCOO]-	257.048921	162.1
[M+CH3COO]-	271.064571	181.5
[M+Na-2H]-	233.025386	147.6
[M]+	212.05017142	148.3
[M]-	212.05126858	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe