CID 575761

Methyl 2-benzylprop-2-enoate

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

COC(=O)C(=C)CC1=CC=CC=C1

InChI

InChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3

InChIKey

DQQJYBYIABSMFM-UHFFFAOYSA-N

Compound name

methyl 2-benzylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9390
Patents: 176.08372 Da
Monoisotopic Mass: 2.6
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	137.5
[M+Na]+	199.07294	144.2
[M-H]-	175.07644	141.0
[M+NH4]+	194.11754	157.5
[M+K]+	215.04688	142.7
[M+H-H2O]+	159.08098	131.7
[M+HCOO]-	221.08192	160.4
[M+CH3COO]-	235.09757	180.7
[M+Na-2H]-	197.05839	142.3
[M]+	176.08317	138.3
[M]-	176.08427	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe