CID 18320302

4-(4-methylpentyl)cyclohexan-1-one

Structural Information

Molecular Formula
C12H22O
SMILES
CC(C)CCCC1CCC(=O)CC1
InChI
InChI=1S/C12H22O/c1-10(2)4-3-5-11-6-8-12(13)9-7-11/h10-11H,3-9H2,1-2H3
InChIKey
MRMCVCAJVDSTBJ-UHFFFAOYSA-N
Compound name
4-(4-methylpentyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

182.16707 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.17435 144.8
[M+Na]+ 205.15629 148.8
[M-H]- 181.15979 147.3
[M+NH4]+ 200.20089 164.8
[M+K]+ 221.13023 147.3
[M+H-H2O]+ 165.16433 139.2
[M+HCOO]- 227.16527 163.5
[M+CH3COO]- 241.18092 184.7
[M+Na-2H]- 203.14174 146.5
[M]+ 182.16652 142.0
[M]- 182.16762 142.0
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