CID 5273465

Butyl cinnamate

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

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

InChI

InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+

InChIKey

OHHIVLJVBNCSHV-MDZDMXLPSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 2278
Patents: 204.11504 Da
Monoisotopic Mass: 3.9
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]+	205.122316	147.1
[M+Na]+	227.104258	153.2
[M-H]-	203.107764	150.1
[M+NH4]+	222.148863	166.1
[M+K]+	243.078198	150.7
[M+H-H2O]+	187.112300	140.7
[M+HCOO]-	249.113241	170.2
[M+CH3COO]-	263.128891	185.2
[M+Na-2H]-	225.089706	151.9
[M]+	204.11449142	149.1
[M]-	204.11558858	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe