CID 54594535

3-(4-chlorothiophen-2-yl)propanoic acid

Structural Information

Molecular Formula

C₇H₇ClO₂S

SMILES

C1=C(SC=C1Cl)CCC(=O)O

InChI

InChI=1S/C7H7ClO2S/c8-5-3-6(11-4-5)1-2-7(9)10/h3-4H,1-2H2,(H,9,10)

InChIKey

AGGRDDNHSGUWGK-UHFFFAOYSA-N

Compound name

3-(4-chlorothiophen-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 189.98553 Da
Monoisotopic Mass: 2.0
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]+	190.99281	137.6
[M+Na]+	212.97475	148.7
[M+NH4]+	208.01935	146.4
[M+K]+	228.94869	142.6
[M-H]-	188.97825	138.4
[M+Na-2H]-	210.96020	141.8
[M]+	189.98498	140.0
[M]-	189.98608	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe