CID 108427

2-butanone, 3-methyl-4-(2,2,6-trimethylcyclohexyl)-

Structural Information

Molecular Formula
C14H26O
SMILES
CC1CCCC(C1CC(C)C(=O)C)(C)C
InChI
InChI=1S/C14H26O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h10-11,13H,6-9H2,1-5H3
InChIKey
NSCHHIJUBNTNRY-UHFFFAOYSA-N
Compound name
3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.19836 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.20564 151.0
[M+Na]+ 233.18758 155.8
[M-H]- 209.19108 153.9
[M+NH4]+ 228.23218 172.2
[M+K]+ 249.16152 154.6
[M+H-H2O]+ 193.19562 146.5
[M+HCOO]- 255.19656 168.0
[M+CH3COO]- 269.21221 192.3
[M+Na-2H]- 231.17303 151.1
[M]+ 210.19781 149.0
[M]- 210.19891 149.0
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.