CID 54365303

Ethyl 2-methyl-3-(4-methylphenyl)propanoate

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCOC(=O)C(C)CC1=CC=C(C=C1)C

InChI

InChI=1S/C13H18O2/c1-4-15-13(14)11(3)9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3

InChIKey

UPJAGKHUQZSQSK-UHFFFAOYSA-N

Compound name

ethyl 2-methyl-3-(4-methylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 206.13068 Da
Monoisotopic Mass: 3.3
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]+	207.137956	147.5
[M+Na]+	229.119898	154.0
[M-H]-	205.123404	151.0
[M+NH4]+	224.164503	166.7
[M+K]+	245.093838	152.6
[M+H-H2O]+	189.127940	141.5
[M+HCOO]-	251.128881	169.5
[M+CH3COO]-	265.144531	188.7
[M+Na-2H]-	227.105346	150.4
[M]+	206.13013142	150.1
[M]-	206.13122858	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe