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

13
Patents

182.16707 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.174346 144.8
[M+Na]+ 205.156288 148.8
[M-H]- 181.159794 147.3
[M+NH4]+ 200.200893 164.8
[M+K]+ 221.130228 147.3
[M+H-H2O]+ 165.164330 139.2
[M+HCOO]- 227.165271 163.5
[M+CH3COO]- 241.180921 184.7
[M+Na-2H]- 203.141736 146.5
[M]+ 182.16652142 142.0
[M]- 182.16761858 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