CID 119938

28361-64-0

Structural Information

Molecular Formula
C13H22O
SMILES
CCCC(=O)C1C(=CCCC1(C)C)C
InChI
InChI=1S/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h8,12H,5-7,9H2,1-4H3
InChIKey
DQPRWWZFNOOABK-UHFFFAOYSA-N
Compound name
1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

194.16707 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.174346 144.7
[M+Na]+ 217.156288 151.3
[M-H]- 193.159794 148.2
[M+NH4]+ 212.200893 166.8
[M+K]+ 233.130228 149.6
[M+H-H2O]+ 177.164330 140.2
[M+HCOO]- 239.165271 164.6
[M+CH3COO]- 253.180921 188.0
[M+Na-2H]- 215.141736 147.6
[M]+ 194.16652142 144.5
[M]- 194.16761858 144.5
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