CID 3064073

Brn 2132917

Structural Information

Molecular Formula
C14H16O4
SMILES
CC1=C(C(=O)C(=C(C1=O)C)C(C(=O)C)C(=O)C)C
InChI
InChI=1S/C14H16O4/c1-6-7(2)14(18)11(8(3)13(6)17)12(9(4)15)10(5)16/h12H,1-5H3
InChIKey
QVOZIORCXZEETA-UHFFFAOYSA-N
Compound name
2-(2,4-dioxopentan-3-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10486 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 148.1
[M+Na]+ 271.09408 157.3
[M-H]- 247.09758 152.7
[M+NH4]+ 266.13868 166.3
[M+K]+ 287.06802 156.0
[M+H-H2O]+ 231.10212 143.2
[M+HCOO]- 293.10306 168.4
[M+CH3COO]- 307.11871 200.3
[M+Na-2H]- 269.07953 146.5
[M]+ 248.10431 151.7
[M]- 248.10541 151.7
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

No patent data available for this compound.