CID 17000

2,2,6-trimethylcyclohexanone

Structural Information

Molecular Formula
C9H16O
SMILES
CC1CCCC(C1=O)(C)C
InChI
InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3
InChIKey
ZPVOLGVTNLDBFI-UHFFFAOYSA-N
Compound name
2,2,6-trimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

2300
Patents

140.12012 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.12740 128.5
[M+Na]+ 163.10934 135.9
[M-H]- 139.11284 132.3
[M+NH4]+ 158.15394 152.6
[M+K]+ 179.08328 135.0
[M+H-H2O]+ 123.11738 124.6
[M+HCOO]- 185.11832 149.2
[M+CH3COO]- 199.13397 175.4
[M+Na-2H]- 161.09479 133.8
[M]+ 140.11957 125.9
[M]- 140.12067 125.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe