CID 152324

21010-06-0

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

C1=CSC(=C1)CCCCC(=O)O

InChI

InChI=1S/C9H12O2S/c10-9(11)6-2-1-4-8-5-3-7-12-8/h3,5,7H,1-2,4,6H2,(H,10,11)

InChIKey

OQFTZRHAQGXEQU-UHFFFAOYSA-N

Compound name

5-thiophen-2-ylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 241
Patents: 184.0558 Da
Monoisotopic Mass: 2.1
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]+	185.063076	140.8
[M+Na]+	207.045018	148.0
[M-H]-	183.048524	143.1
[M+NH4]+	202.089623	162.2
[M+K]+	223.018958	145.4
[M+H-H2O]+	167.053060	135.5
[M+HCOO]-	229.054001	158.9
[M+CH3COO]-	243.069651	176.6
[M+Na-2H]-	205.030466	141.5
[M]+	184.05525142	143.3
[M]-	184.05634858	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe