CID 71587848

Dimethylbenzyl carbinyl hexanoate

Structural Information

Molecular Formula

C₁₆H₂₄O₂

SMILES

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

InChI

InChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3

InChIKey

IRKDZQZMTAKZKQ-UHFFFAOYSA-N

Compound name

(2-methyl-1-phenylpropan-2-yl) hexanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 27
Patents: 248.17763 Da
Monoisotopic Mass: 4.6
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]+	249.184906	161.9
[M+Na]+	271.166848	166.9
[M-H]-	247.170354	164.7
[M+NH4]+	266.211453	179.3
[M+K]+	287.140788	164.6
[M+H-H2O]+	231.174890	155.5
[M+HCOO]-	293.175831	182.3
[M+CH3COO]-	307.191481	196.1
[M+Na-2H]-	269.152296	165.9
[M]+	248.17708142	165.5
[M]-	248.17817858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe