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
3
Annotation Hits

0
References

104
Patents

212.17763 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.184906 150.7
[M+Na]+ 235.166848 155.9
[M-H]- 211.170354 153.7
[M+NH4]+ 230.211453 170.1
[M+K]+ 251.140788 155.1
[M+H-H2O]+ 195.174890 145.8
[M+HCOO]- 257.175831 167.8
[M+CH3COO]- 271.191481 189.9
[M+Na-2H]- 233.152296 152.2
[M]+ 212.17708142 149.6
[M]- 212.17817858 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