CID 107356

Einecs 225-563-1

Structural Information

Molecular Formula
C13H26O
SMILES
CC1CCC(CC1)C(C)(C)CC(C)O
InChI
InChI=1S/C13H26O/c1-10-5-7-12(8-6-10)13(3,4)9-11(2)14/h10-12,14H,5-9H2,1-4H3
InChIKey
LHABIGFBCKFBML-UHFFFAOYSA-N
Compound name
4-methyl-4-(4-methylcyclohexyl)pentan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

198.19836 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.205636 150.6
[M+Na]+ 221.187578 153.9
[M-H]- 197.191084 151.7
[M+NH4]+ 216.232183 169.4
[M+K]+ 237.161518 152.3
[M+H-H2O]+ 181.195620 145.6
[M+HCOO]- 243.196561 165.6
[M+CH3COO]- 257.212211 186.3
[M+Na-2H]- 219.173026 152.0
[M]+ 198.19781142 146.5
[M]- 198.19890858 146.5
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.