CID 596567

4-oxodihydro-b-ionone

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=C(C(CCC1=O)(C)C)CCC(=O)C
InChI
InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3
InChIKey
QUHPCHDTFDSTTL-UHFFFAOYSA-N
Compound name
2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

208.14633 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 144.9
[M+Na]+ 231.13555 152.6
[M-H]- 207.13905 148.7
[M+NH4]+ 226.18015 166.5
[M+K]+ 247.10949 150.9
[M+H-H2O]+ 191.14359 140.5
[M+HCOO]- 253.14453 165.1
[M+CH3COO]- 267.16018 190.3
[M+Na-2H]- 229.12100 147.3
[M]+ 208.14578 145.8
[M]- 208.14688 145.8
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