CID 596923

39900-12-4

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=C(C(CCC1)(C)C)C(=O)CC(=O)C
InChI
InChI=1S/C13H20O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h5-8H2,1-4H3
InChIKey
HZBFGGQVOGNFKB-UHFFFAOYSA-N
Compound name
1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

208.14633 Da
Monoisotopic Mass

2.5
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

literature stripe

Patent stripe

patents stripe