CID 3020403

4-(tert-butyl)cyclohexyl 3,3-dimethylbutyrate

Structural Information

Molecular Formula
C16H30O2
SMILES
CC(C)(C)CC(=O)OC1CCC(CC1)C(C)(C)C
InChI
InChI=1S/C16H30O2/c1-15(2,3)11-14(17)18-13-9-7-12(8-10-13)16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKey
LPQUATADXCTKFO-UHFFFAOYSA-N
Compound name
(4-tert-butylcyclohexyl) 3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.22458 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.231856 163.9
[M+Na]+ 277.213798 167.4
[M-H]- 253.217304 166.3
[M+NH4]+ 272.258403 181.4
[M+K]+ 293.187738 166.4
[M+H-H2O]+ 237.221840 158.9
[M+HCOO]- 299.222781 178.4
[M+CH3COO]- 313.238431 197.6
[M+Na-2H]- 275.199246 165.5
[M]+ 254.22403142 163.0
[M]- 254.22512858 163.0
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

No patent data available for this compound.