CID 97885

2-butenoic acid, phenylmethyl ester

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: 515
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	137.6
[M+Na]+	199.07294	144.7
[M-H]-	175.07644	141.1
[M+NH4]+	194.11754	157.8
[M+K]+	215.04688	142.7
[M+H-H2O]+	159.08098	131.8
[M+HCOO]-	221.08192	161.5
[M+CH3COO]-	235.09757	179.1
[M+Na-2H]-	197.05839	143.6
[M]+	176.08317	139.0
[M]-	176.08427	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe