CID 119801

Isobutyl 3-phenylpropionate

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CC(C)COC(=O)CCC1=CC=CC=C1

InChI

InChI=1S/C13H18O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChIKey

NIKMBMUTZWKICN-UHFFFAOYSA-N

Compound name

2-methylpropyl 3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 206.13068 Da
Monoisotopic Mass: 3.7
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]+	207.13796	148.2
[M+Na]+	229.11990	159.9
[M+NH4]+	224.16450	156.2
[M+K]+	245.09384	153.4
[M-H]-	205.12340	149.9
[M+Na-2H]-	227.10535	154.3
[M]+	206.13013	150.3
[M]-	206.13123	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe