CID 59347115

2-[4-(cyclopropylsulfanyl)phenyl]acetic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₂S

SMILES

C1CC1SC2=CC=C(C=C2)CC(=O)O

InChI

InChI=1S/C11H12O2S/c12-11(13)7-8-1-3-9(4-2-8)14-10-5-6-10/h1-4,10H,5-7H2,(H,12,13)

InChIKey

NQHUDEQPAAWIFS-UHFFFAOYSA-N

Compound name

2-(4-cyclopropylsulfanylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 208.0558 Da
Monoisotopic Mass: 2.7
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]+	209.063076	138.1
[M+Na]+	231.045018	146.8
[M-H]-	207.048524	144.4
[M+NH4]+	226.089623	152.1
[M+K]+	247.018958	142.8
[M+H-H2O]+	191.053060	131.7
[M+HCOO]-	253.054001	155.7
[M+CH3COO]-	267.069651	185.4
[M+Na-2H]-	229.030466	140.9
[M]+	208.05525142	142.1
[M]-	208.05634858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe