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]+ 249.112136 148.1
[M+Na]+ 271.094078 157.3
[M-H]- 247.097584 152.7
[M+NH4]+ 266.138683 166.3
[M+K]+ 287.068018 156.0
[M+H-H2O]+ 231.102120 143.2
[M+HCOO]- 293.103061 168.4
[M+CH3COO]- 307.118711 200.3
[M+Na-2H]- 269.079526 146.5
[M]+ 248.10431142 151.7
[M]- 248.10540858 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.