CID 21149745

Ns00062944

Structural Information

Molecular Formula
C14H26O2
SMILES
CCC(CC)(C1(CCCCC1)C)OC(=O)C
InChI
InChI=1S/C14H26O2/c1-5-14(6-2,16-12(3)15)13(4)10-8-7-9-11-13/h5-11H2,1-4H3
InChIKey
CRIOAFNKANIFKK-UHFFFAOYSA-N
Compound name
3-(1-methylcyclohexyl)pentan-3-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.19328 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 156.5
[M+Na]+ 249.182498 160.1
[M-H]- 225.186004 158.8
[M+NH4]+ 244.227103 176.5
[M+K]+ 265.156438 159.4
[M+H-H2O]+ 209.190540 151.7
[M+HCOO]- 271.191481 173.2
[M+CH3COO]- 285.207131 190.8
[M+Na-2H]- 247.167946 159.9
[M]+ 226.19273142 155.3
[M]- 226.19382858 155.3
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.