CID 15231286

3-ethyl-3-methylcyclohexan-1-one

Structural Information

Molecular Formula
C9H16O
SMILES
CCC1(CCCC(=O)C1)C
InChI
InChI=1S/C9H16O/c1-3-9(2)6-4-5-8(10)7-9/h3-7H2,1-2H3
InChIKey
HPFWICIZVJFFNM-UHFFFAOYSA-N
Compound name
3-ethyl-3-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

160
Patents

140.12012 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 129.9
[M+Na]+ 163.109338 136.3
[M-H]- 139.112844 133.3
[M+NH4]+ 158.153943 153.7
[M+K]+ 179.083278 135.4
[M+H-H2O]+ 123.117380 125.6
[M+HCOO]- 185.118321 150.6
[M+CH3COO]- 199.133971 174.3
[M+Na-2H]- 161.094786 135.7
[M]+ 140.11957142 126.9
[M]- 140.12066858 126.9
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