CID 61402

Benzyl 2,3-dimethylbut-2-enoate

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

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

InChI

InChI=1S/C13H16O2/c1-10(2)11(3)13(14)15-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3

InChIKey

LHDWSNQMWAZQPX-UHFFFAOYSA-N

Compound name

benzyl 2,3-dimethylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 74
Patents: 204.11504 Da
Monoisotopic Mass: 3.4
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]+	205.12232	147.5
[M+Na]+	227.10426	158.8
[M+NH4]+	222.14886	155.1
[M+K]+	243.07820	153.1
[M-H]-	203.10776	148.7
[M+Na-2H]-	225.08971	153.0
[M]+	204.11449	149.3
[M]-	204.11559	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe