CID 5273464

Isopropyl cinnamate

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

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

InChI

InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

InChIKey

RGACABDFLVLVCT-CMDGGOBGSA-N

Compound name

propan-2-yl (E)-3-phenylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 795
Patents: 190.09938 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]+	191.10666	142.5
[M+Na]+	213.08860	148.9
[M-H]-	189.09210	145.8
[M+NH4]+	208.13320	162.0
[M+K]+	229.06254	147.0
[M+H-H2O]+	173.09664	136.5
[M+HCOO]-	235.09758	165.0
[M+CH3COO]-	249.11323	183.0
[M+Na-2H]-	211.07405	146.7
[M]+	190.09883	143.6
[M]-	190.09993	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe