CID 6453423

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

Structural Information

Molecular Formula
C13H22O
SMILES
CC1(CCCC(C1)C(=O)CCC=C)C
InChI
InChI=1S/C13H22O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,11H,1,5-10H2,2-3H3
InChIKey
OHYNEUHOSWPWLZ-UHFFFAOYSA-N
Compound name
1-(3,3-dimethylcyclohexyl)pent-4-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1379
Patents

194.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.174346 146.6
[M+Na]+ 217.156288 151.4
[M-H]- 193.159794 149.3
[M+NH4]+ 212.200893 168.1
[M+K]+ 233.130228 149.3
[M+H-H2O]+ 177.164330 141.8
[M+HCOO]- 239.165271 165.1
[M+CH3COO]- 253.180921 186.4
[M+Na-2H]- 215.141736 149.1
[M]+ 194.16652142 143.8
[M]- 194.16761858 143.8
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