CID 19938688

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

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

CC1=CSC(=C1)CCC(=O)O

InChI

InChI=1S/C8H10O2S/c1-6-4-7(11-5-6)2-3-8(9)10/h4-5H,2-3H2,1H3,(H,9,10)

InChIKey

CEECDTJIITUVQF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
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	136.4
[M+Na]+	193.02937	146.4
[M+NH4]+	188.07397	144.8
[M+K]+	209.00331	141.0
[M-H]-	169.03287	137.1
[M+Na-2H]-	191.01482	140.2
[M]+	170.03960	138.3
[M]-	170.04070	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe