CID 3016572

Benzyl 3-thienylacetate

Structural Information

Molecular Formula

C₁₃H₁₂O₂S

SMILES

C1=CC=C(C=C1)COC(=O)CC2=CSC=C2

InChI

InChI=1S/C13H12O2S/c14-13(8-12-6-7-16-10-12)15-9-11-4-2-1-3-5-11/h1-7,10H,8-9H2

InChIKey

AFYCAIBLAZNEIZ-UHFFFAOYSA-N

Compound name

benzyl 2-thiophen-3-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 232.0558 Da
Monoisotopic Mass: 3.0
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]+	233.063076	152.1
[M+Na]+	255.045018	159.8
[M-H]-	231.048524	159.2
[M+NH4]+	250.089623	172.2
[M+K]+	271.018958	156.5
[M+H-H2O]+	215.053060	145.7
[M+HCOO]-	277.054001	172.3
[M+CH3COO]-	291.069651	186.1
[M+Na-2H]-	253.030466	153.8
[M]+	232.05525142	155.6
[M]-	232.05634858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe