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]+ 199.20564 150.6
[M+Na]+ 221.18758 153.9
[M-H]- 197.19108 151.7
[M+NH4]+ 216.23218 169.4
[M+K]+ 237.16152 152.3
[M+H-H2O]+ 181.19562 145.6
[M+HCOO]- 243.19656 165.6
[M+CH3COO]- 257.21221 186.3
[M+Na-2H]- 219.17303 152.0
[M]+ 198.19781 146.5
[M]- 198.19891 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.