CID 97885

Benzyl but-2-enoate

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC=CC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3

InChIKey

NCPTYZLUYHXITE-UHFFFAOYSA-N

Compound name

benzyl but-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 494
Patents: 176.08372 Da
Monoisotopic Mass: 2.8
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]+	177.09100	138.7
[M+Na]+	199.07294	151.2
[M+NH4]+	194.11754	146.9
[M+K]+	215.04688	144.2
[M-H]-	175.07644	140.4
[M+Na-2H]-	197.05839	145.5
[M]+	176.08317	140.8
[M]-	176.08427	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe