CID 544198

1-(1-methylcyclohexyl)ethan-1-one

Structural Information

Molecular Formula
C9H16O
SMILES
CC(=O)C1(CCCCC1)C
InChI
InChI=1S/C9H16O/c1-8(10)9(2)6-4-3-5-7-9/h3-7H2,1-2H3
InChIKey
UBMBCDFRVPGSSQ-UHFFFAOYSA-N
Compound name
1-(1-methylcyclohexyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
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 131.3
[M+Na]+ 163.10934 136.6
[M-H]- 139.11284 134.4
[M+NH4]+ 158.15394 154.7
[M+K]+ 179.08328 136.1
[M+H-H2O]+ 123.11738 126.8
[M+HCOO]- 185.11832 151.0
[M+CH3COO]- 199.13397 174.0
[M+Na-2H]- 161.09479 136.4
[M]+ 140.11957 127.3
[M]- 140.12067 127.3
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