CID 3085620

3,5-dimethyl-4-(3-methyl-2-butenyl)cyclohexanone

Structural Information

Molecular Formula
C13H22O
SMILES
C[C@H]1CC(=O)C[C@@H](C1CC=C(C)C)C
InChI
InChI=1S/C13H22O/c1-9(2)5-6-13-10(3)7-12(14)8-11(13)4/h5,10-11,13H,6-8H2,1-4H3/t10-,11-/m0/s1
InChIKey
WRDVCBWZNKZSNG-QWRGUYRKSA-N
Compound name
(3S,5S)-3,5-dimethyl-4-(3-methylbut-2-enyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 145.7
[M+Na]+ 217.15629 151.7
[M-H]- 193.15979 148.9
[M+NH4]+ 212.20089 165.9
[M+K]+ 233.13023 149.4
[M+H-H2O]+ 177.16433 140.7
[M+HCOO]- 239.16527 164.3
[M+CH3COO]- 253.18092 188.5
[M+Na-2H]- 215.14174 145.8
[M]+ 194.16652 143.3
[M]- 194.16762 143.3
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