CID 166175

71617-15-7

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

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

InChI

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

InChIKey

ZZRMFTYRQORIEE-UHFFFAOYSA-N

Compound name

[2-methyl-1-(4-methylphenyl)propan-2-yl] acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 206.13068 Da
Monoisotopic Mass: 3.1
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	146.7
[M+Na]+	229.11990	153.9
[M-H]-	205.12340	150.4
[M+NH4]+	224.16450	166.1
[M+K]+	245.09384	152.5
[M+H-H2O]+	189.12794	141.2
[M+HCOO]-	251.12888	168.1
[M+CH3COO]-	265.14453	188.2
[M+Na-2H]-	227.10535	151.7
[M]+	206.13013	149.5
[M]-	206.13123	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe