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

38
Patents

248.17763 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 161.9
[M+Na]+ 271.16685 166.9
[M-H]- 247.17035 164.7
[M+NH4]+ 266.21145 179.3
[M+K]+ 287.14079 164.6
[M+H-H2O]+ 231.17489 155.5
[M+HCOO]- 293.17583 182.3
[M+CH3COO]- 307.19148 196.1
[M+Na-2H]- 269.15230 165.9
[M]+ 248.17708 165.5
[M]- 248.17818 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe