CID 16206258

2-tert-butyl-4-methylcyclohexyl acetate

Structural Information

Molecular Formula
C13H24O2
SMILES
CC1CCC(C(C1)C(C)(C)C)OC(=O)C
InChI
InChI=1S/C13H24O2/c1-9-6-7-12(15-10(2)14)11(8-9)13(3,4)5/h9,11-12H,6-8H2,1-5H3
InChIKey
CQAJCSVXUQEABC-UHFFFAOYSA-N
Compound name
(2-tert-butyl-4-methylcyclohexyl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

117
Patents

212.17763 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.18491 150.7
[M+Na]+ 235.16685 155.9
[M-H]- 211.17035 153.7
[M+NH4]+ 230.21145 170.1
[M+K]+ 251.14079 155.1
[M+H-H2O]+ 195.17489 145.8
[M+HCOO]- 257.17583 167.8
[M+CH3COO]- 271.19148 189.9
[M+Na-2H]- 233.15230 152.2
[M]+ 212.17708 149.6
[M]- 212.17818 149.6
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