CID 45084668

108744-13-4

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

C1CC(C(C1)S)C(=O)O

InChI

InChI=1S/C6H10O2S/c7-6(8)4-2-1-3-5(4)9/h4-5,9H,1-3H2,(H,7,8)

InChIKey

RQMWRLZLLRPRBZ-UHFFFAOYSA-N

Compound name

2-sulfanylcyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 146.04015 Da
Monoisotopic Mass: 1.0
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]+	147.047426	130.1
[M+Na]+	169.029368	137.3
[M-H]-	145.032874	132.5
[M+NH4]+	164.073973	153.1
[M+K]+	185.003308	135.9
[M+H-H2O]+	129.037410	125.8
[M+HCOO]-	191.038351	146.2
[M+CH3COO]-	205.054001	169.4
[M+Na-2H]-	167.014816	129.9
[M]+	146.03960142	129.1
[M]-	146.04069858	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe