CID 12528502

3-(2-methylpropyl)cyclohexan-1-one

Structural Information

Molecular Formula
C10H18O
SMILES
CC(C)CC1CCCC(=O)C1
InChI
InChI=1S/C10H18O/c1-8(2)6-9-4-3-5-10(11)7-9/h8-9H,3-7H2,1-2H3
InChIKey
ZBEUNEVJSXYGNI-UHFFFAOYSA-N
Compound name
3-(2-methylpropyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

154.13577 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.14305 136.1
[M+Na]+ 177.12499 146.8
[M+NH4]+ 172.16959 145.1
[M+K]+ 193.09893 140.4
[M-H]- 153.12849 138.1
[M+Na-2H]- 175.11044 140.8
[M]+ 154.13522 138.0
[M]- 154.13632 138.0
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