CID 14941637

Schembl11130803

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CC(C)C1=CC=C(C=C1)C(C)C(=O)OC

InChI

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

InChIKey

LIXMHBWVSOJJJR-UHFFFAOYSA-N

Compound name

methyl 2-(4-propan-2-ylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 206.13068 Da
Monoisotopic Mass: 3.4
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	147.2
[M+Na]+	229.119898	153.5
[M-H]-	205.123404	150.8
[M+NH4]+	224.164503	166.3
[M+K]+	245.093838	152.5
[M+H-H2O]+	189.127940	141.3
[M+HCOO]-	251.128881	168.2
[M+CH3COO]-	265.144531	189.6
[M+Na-2H]-	227.105346	149.0
[M]+	206.13013142	149.2
[M]-	206.13122858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe