CID 3016120

39900-11-3

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=CCCC(C1C(=O)CC(=O)C)(C)C
InChI
InChI=1S/C13H20O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h6,12H,5,7-8H2,1-4H3
InChIKey
RDXJHZKPBWOPGF-UHFFFAOYSA-N
Compound name
1-(2,6,6-trimethylcyclohex-2-en-1-yl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

208.14633 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 146.2
[M+Na]+ 231.135548 152.7
[M-H]- 207.139054 149.7
[M+NH4]+ 226.180153 167.4
[M+K]+ 247.109488 151.5
[M+H-H2O]+ 191.143590 141.7
[M+HCOO]- 253.144531 165.4
[M+CH3COO]- 267.160181 190.0
[M+Na-2H]- 229.120996 148.0
[M]+ 208.14578142 146.1
[M]- 208.14687858 146.1
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