CID 114558

4-(2,2-dimethyl-6-methylenecyclohexyl)butan-2-one

Structural Information

Molecular Formula
C13H22O
SMILES
CC(=O)CCC1C(=C)CCCC1(C)C
InChI
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h12H,1,5-9H2,2-4H3
InChIKey
ZLPHULOLXDKCND-UHFFFAOYSA-N
Compound name
4-(2,2-dimethyl-6-methylidenecyclohexyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

103
Patents

194.16707 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.17435 145.0
[M+Na]+ 217.15629 150.8
[M-H]- 193.15979 148.1
[M+NH4]+ 212.20089 166.8
[M+K]+ 233.13023 148.8
[M+H-H2O]+ 177.16433 140.6
[M+HCOO]- 239.16527 163.6
[M+CH3COO]- 253.18092 187.5
[M+Na-2H]- 215.14174 147.0
[M]+ 194.16652 142.6
[M]- 194.16762 142.6
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