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: 71
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	140.6
[M+Na]+	207.04502	148.4
[M-H]-	183.04852	144.5
[M+NH4]+	202.08962	162.9
[M+K]+	223.01896	146.8
[M+H-H2O]+	167.05306	135.2
[M+HCOO]-	229.05400	160.3
[M+CH3COO]-	243.06965	178.6
[M+Na-2H]-	205.03047	141.8
[M]+	184.05525	145.0
[M]-	184.05635	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe