CID 221437

Propanoic acid, 3-methylphenyl ester

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CCC(=O)OC1=CC=CC(=C1)C

InChI

InChI=1S/C10H12O2/c1-3-10(11)12-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

InChIKey

BWVHRHNRHJKPAH-UHFFFAOYSA-N

Compound name

(3-methylphenyl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 164.08372 Da
Monoisotopic Mass: 2.6
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]+	165.090996	133.2
[M+Na]+	187.072938	141.3
[M-H]-	163.076444	137.2
[M+NH4]+	182.117543	154.2
[M+K]+	203.046878	140.2
[M+H-H2O]+	147.080980	127.7
[M+HCOO]-	209.081921	157.2
[M+CH3COO]-	223.097571	178.8
[M+Na-2H]-	185.058386	139.1
[M]+	164.08317142	135.4
[M]-	164.08426858	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe