CID 23294886

202737-46-0

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

C1CCC(C1)(C2=CC=CS2)C(=O)O

InChI

InChI=1S/C10H12O2S/c11-9(12)10(5-1-2-6-10)8-4-3-7-13-8/h3-4,7H,1-2,5-6H2,(H,11,12)

InChIKey

CZCLTIDPEQAYOD-UHFFFAOYSA-N

Compound name

1-thiophen-2-ylcyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 196.0558 Da
Monoisotopic Mass: 2.5
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]+	197.06308	145.1
[M+Na]+	219.04502	152.3
[M-H]-	195.04852	150.8
[M+NH4]+	214.08962	169.5
[M+K]+	235.01896	150.0
[M+H-H2O]+	179.05306	140.9
[M+HCOO]-	241.05400	162.6
[M+CH3COO]-	255.06965	175.9
[M+Na-2H]-	217.03047	145.0
[M]+	196.05525	144.3
[M]-	196.05635	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe