CID 3020538

(4-(1,1-dimethylethyl)cyclohexyl)methyl isobutyrate

Structural Information

Molecular Formula
C15H28O2
SMILES
CC(C)C(=O)OCC1CCC(CC1)C(C)(C)C
InChI
InChI=1S/C15H28O2/c1-11(2)14(16)17-10-12-6-8-13(9-7-12)15(3,4)5/h11-13H,6-10H2,1-5H3
InChIKey
AHSZRWXANYELKG-UHFFFAOYSA-N
Compound name
(4-tert-butylcyclohexyl)methyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.20892 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.216196 160.5
[M+Na]+ 263.198138 163.7
[M-H]- 239.201644 162.9
[M+NH4]+ 258.242743 178.3
[M+K]+ 279.172078 162.9
[M+H-H2O]+ 223.206180 155.1
[M+HCOO]- 285.207121 175.9
[M+CH3COO]- 299.222771 195.6
[M+Na-2H]- 261.183586 160.4
[M]+ 240.20837142 159.1
[M]- 240.20946858 159.1
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.