CID 3024052

4-methylbenzyl 2-methylbutyrate

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCC(C)C(=O)OCC1=CC=C(C=C1)C

InChI

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

InChIKey

OUFFFGFYTMZJHK-UHFFFAOYSA-N

Compound name

(4-methylphenyl)methyl 2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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]+	207.13796	147.7
[M+Na]+	229.11990	159.8
[M+NH4]+	224.16450	155.7
[M+K]+	245.09384	153.5
[M-H]-	205.12340	149.4
[M+Na-2H]-	227.10535	153.5
[M]+	206.13013	149.8
[M]-	206.13123	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe