CID 4431444

3-[(4-methoxyphenyl)thio]propanoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

COC1=CC=C(C=C1)SCCC(=O)O

InChI

InChI=1S/C10H12O3S/c1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

InChIKey

YGLGCLKWXCJXRC-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 45
Patents: 212.05072 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]+	213.057996	144.1
[M+Na]+	235.039938	151.5
[M-H]-	211.043444	146.6
[M+NH4]+	230.084543	162.7
[M+K]+	251.013878	148.8
[M+H-H2O]+	195.047980	138.3
[M+HCOO]-	257.048921	161.4
[M+CH3COO]-	271.064571	182.7
[M+Na-2H]-	233.025386	146.3
[M]+	212.05017142	148.0
[M]-	212.05126858	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe