CID 61071

7779-30-8

Structural Information

Molecular Formula
C14H22O
SMILES
CCC(=O)C=CC1C(=CCCC1(C)C)C
InChI
InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3
InChIKey
VPKMGDRERYMTJX-UHFFFAOYSA-N
Compound name
1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8
References

13590
Patents

206.16707 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.174346 147.9
[M+Na]+ 229.156288 154.4
[M-H]- 205.159794 151.2
[M+NH4]+ 224.200893 169.4
[M+K]+ 245.130228 151.9
[M+H-H2O]+ 189.164330 143.2
[M+HCOO]- 251.165271 167.6
[M+CH3COO]- 265.180921 189.5
[M+Na-2H]- 227.141736 150.3
[M]+ 206.16652142 147.2
[M]- 206.16761858 147.2
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