CID 62240

Coniferan

Structural Information

Molecular Formula
C13H24O2
SMILES
CCC(C)(C)C1CCCCC1OC(=O)C
InChI
InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3
InChIKey
YEVACTAGDANHRH-UHFFFAOYSA-N
Compound name
[2-(2-methylbutan-2-yl)cyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

2285
Patents

212.17763 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.18491 151.7
[M+Na]+ 235.16685 155.8
[M-H]- 211.17035 154.3
[M+NH4]+ 230.21145 170.6
[M+K]+ 251.14079 155.0
[M+H-H2O]+ 195.17489 146.4
[M+HCOO]- 257.17583 168.7
[M+CH3COO]- 271.19148 189.4
[M+Na-2H]- 233.15230 153.8
[M]+ 212.17708 150.2
[M]- 212.17818 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe