CID 7643

Methyl 3-phenylpropionate

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChIKey

RPUSRLKKXPQSGP-UHFFFAOYSA-N

Compound name

methyl 3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 4375
Patents: 164.08372 Da
Monoisotopic Mass: 2.3
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]+	165.09100	134.7
[M+Na]+	187.07294	147.4
[M+NH4]+	182.11754	143.3
[M+K]+	203.04688	140.7
[M-H]-	163.07644	136.7
[M+Na-2H]-	185.05839	141.9
[M]+	164.08317	137.0
[M]-	164.08427	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe