CID 3044621

57557-65-0

Structural Information

Molecular Formula

C₁₂H₁₄O₂S

SMILES

C1CCC(C1)(C(=O)O)SC2=CC=CC=C2

InChI

InChI=1S/C12H14O2S/c13-11(14)12(8-4-5-9-12)15-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)

InChIKey

UZNNSIJKERNYGE-UHFFFAOYSA-N

Compound name

1-phenylsulfanylcyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 222.07146 Da
Monoisotopic Mass: 3.1
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]+	223.07874	150.3
[M+Na]+	245.06068	156.6
[M-H]-	221.06418	155.5
[M+NH4]+	240.10528	171.8
[M+K]+	261.03462	153.3
[M+H-H2O]+	205.06872	145.1
[M+HCOO]-	267.06966	166.4
[M+CH3COO]-	281.08531	181.4
[M+Na-2H]-	243.04613	151.6
[M]+	222.07091	149.2
[M]-	222.07201	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe