CID 78386

4-(2-thienyl)butyric acid

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

C1=CSC(=C1)CCCC(=O)O

InChI

InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)

InChIKey

VYTXLSQVYGNWLV-UHFFFAOYSA-N

Compound name

4-thiophen-2-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 610
Patents: 170.04015 Da
Monoisotopic Mass: 1.8
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]+	171.04743	136.3
[M+Na]+	193.02937	143.9
[M-H]-	169.03287	138.8
[M+NH4]+	188.07397	158.3
[M+K]+	209.00331	141.5
[M+H-H2O]+	153.03741	131.2
[M+HCOO]-	215.03835	154.7
[M+CH3COO]-	229.05400	173.6
[M+Na-2H]-	191.01482	137.5
[M]+	170.03960	138.5
[M]-	170.04070	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe