CID 5273467

Isopentyl cinnamate

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

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

InChI

InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b9-8+

InChIKey

JFHCDEYLWGVZMX-CMDGGOBGSA-N

Compound name

3-methylbutyl (E)-3-phenylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 859
Patents: 218.13068 Da
Monoisotopic Mass: 4.3
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]+	219.13796	152.0
[M+Na]+	241.11990	157.5
[M-H]-	217.12340	154.9
[M+NH4]+	236.16450	170.3
[M+K]+	257.09384	155.1
[M+H-H2O]+	201.12794	145.5
[M+HCOO]-	263.12888	173.8
[M+CH3COO]-	277.14453	189.0
[M+Na-2H]-	239.10535	155.0
[M]+	218.13013	153.8
[M]-	218.13123	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe