CID 4100747

2-butyl-3,5,5-trimethyl-2-cyclohexen-1-one

Structural Information

Molecular Formula
C13H22O
SMILES
CCCCC1=C(CC(CC1=O)(C)C)C
InChI
InChI=1S/C13H22O/c1-5-6-7-11-10(2)8-13(3,4)9-12(11)14/h5-9H2,1-4H3
InChIKey
QHQSVMOJQYNXSO-UHFFFAOYSA-N
Compound name
2-butyl-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

194.16707 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.17435 143.4
[M+Na]+ 217.15629 151.1
[M-H]- 193.15979 147.2
[M+NH4]+ 212.20089 165.8
[M+K]+ 233.13023 149.0
[M+H-H2O]+ 177.16433 139.0
[M+HCOO]- 239.16527 164.2
[M+CH3COO]- 253.18092 188.3
[M+Na-2H]- 215.14174 146.9
[M]+ 194.16652 144.1
[M]- 194.16762 144.1
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