CID 91997

Butyl 2-thenoate

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

CCCCOC(=O)C1=CC=CS1

InChI

InChI=1S/C9H12O2S/c1-2-3-6-11-9(10)8-5-4-7-12-8/h4-5,7H,2-3,6H2,1H3

InChIKey

VUSZPSYSKPXZQL-UHFFFAOYSA-N

Compound name

butyl thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 184.0558 Da
Monoisotopic Mass: 3.2
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]+	185.063076	140.6
[M+Na]+	207.045018	148.4
[M-H]-	183.048524	144.5
[M+NH4]+	202.089623	162.9
[M+K]+	223.018958	146.8
[M+H-H2O]+	167.053060	135.2
[M+HCOO]-	229.054001	160.3
[M+CH3COO]-	243.069651	178.6
[M+Na-2H]-	205.030466	141.8
[M]+	184.05525142	145.0
[M]-	184.05634858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe