CID 5367766

Cinnamyl 2-methylcrotonate

Structural Information

Molecular Formula

C₁₄H₁₆O₂

SMILES

C/C=C(\C)/C(=O)OC/C=C/C1=CC=CC=C1

InChI

InChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3+

InChIKey

KRNURAJANZKGQN-IBIBRXRCSA-N

Compound name

[(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 40
Patents: 216.11504 Da
Monoisotopic Mass: 3.5
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]+	217.122316	150.6
[M+Na]+	239.104258	156.5
[M-H]-	215.107764	153.7
[M+NH4]+	234.148863	169.1
[M+K]+	255.078198	153.6
[M+H-H2O]+	199.112300	144.3
[M+HCOO]-	261.113241	172.7
[M+CH3COO]-	275.128891	187.5
[M+Na-2H]-	237.089706	153.7
[M]+	216.11449142	151.6
[M]-	216.11558858	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe