CID 520506

Dtxsid90880772

Structural Information

Molecular Formula
C13H20O
SMILES
CC1=CCCC(C1C(=O)CC=C)(C)C
InChI
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,8,12H,1,6-7,9H2,2-4H3
InChIKey
GCGZDUFEEQNVPR-UHFFFAOYSA-N
Compound name
1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

34
Patents

192.15141 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.158686 143.1
[M+Na]+ 215.140628 149.9
[M-H]- 191.144134 146.6
[M+NH4]+ 210.185233 165.1
[M+K]+ 231.114568 147.7
[M+H-H2O]+ 175.148670 138.6
[M+HCOO]- 237.149611 163.1
[M+CH3COO]- 251.165261 187.1
[M+Na-2H]- 213.126076 146.0
[M]+ 192.15086142 142.1
[M]- 192.15195858 142.1
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