CID 140766

20828-66-4

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

COC(=O)CCCC1=CC=CS1

InChI

InChI=1S/C9H12O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h3,5,7H,2,4,6H2,1H3

InChIKey

FUTXOYOSYBCRBT-UHFFFAOYSA-N

Compound name

methyl 4-thiophen-2-ylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 58
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]+	185.06308	140.9
[M+Na]+	207.04502	150.9
[M+NH4]+	202.08962	149.5
[M+K]+	223.01896	144.7
[M-H]-	183.04852	142.0
[M+Na-2H]-	205.03047	145.2
[M]+	184.05525	142.9
[M]-	184.05635	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe