CID 79507

5441-56-5

Structural Information

Molecular Formula
C13H24O2
SMILES
CCC(C)(C)C1CCC(CC1)OC(=O)C
InChI
InChI=1S/C13H24O2/c1-5-13(3,4)11-6-8-12(9-7-11)15-10(2)14/h11-12H,5-9H2,1-4H3
InChIKey
NOFDWXVEAPTHCT-UHFFFAOYSA-N
Compound name
[4-(2-methylbutan-2-yl)cyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1303
Patents

212.17763 Da
Monoisotopic Mass

3.9
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

No literature data available for this compound.

Patent stripe

patents stripe