CID 4144247

1-cyclohexyl-3-methyl-1-butanone

Structural Information

Molecular Formula
C11H20O
SMILES
CC(C)CC(=O)C1CCCCC1
InChI
InChI=1S/C11H20O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
InChIKey
NQUJMAMSZWHAIC-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

168.15141 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.158686 141.2
[M+Na]+ 191.140628 144.4
[M-H]- 167.144134 143.5
[M+NH4]+ 186.185233 161.3
[M+K]+ 207.114568 143.6
[M+H-H2O]+ 151.148670 135.5
[M+HCOO]- 213.149611 159.1
[M+CH3COO]- 227.165261 181.4
[M+Na-2H]- 189.126076 142.8
[M]+ 168.15086142 137.0
[M]- 168.15195858 137.0
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