CID 21759780

2-ethyl-4-methylcyclohexan-1-one

Structural Information

Molecular Formula
C9H16O
SMILES
CCC1CC(CCC1=O)C
InChI
InChI=1S/C9H16O/c1-3-8-6-7(2)4-5-9(8)10/h7-8H,3-6H2,1-2H3
InChIKey
JLDKNBCKXFZIQO-UHFFFAOYSA-N
Compound name
2-ethyl-4-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

140.12012 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.12740 129.9
[M+Na]+ 163.10934 136.4
[M-H]- 139.11284 133.2
[M+NH4]+ 158.15394 151.9
[M+K]+ 179.08328 135.2
[M+H-H2O]+ 123.11738 125.0
[M+HCOO]- 185.11832 150.5
[M+CH3COO]- 199.13397 175.9
[M+Na-2H]- 161.09479 133.9
[M]+ 140.11957 127.0
[M]- 140.12067 127.0
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

patents stripe