CID 394545

Nsc698090

Structural Information

Molecular Formula
C24H20O6
SMILES
CC1=C(C(=O)C(=CC1=O)C2=C(C(=O)C(=C(C2=O)C)C)C3=CC(=O)C(=C(C3=O)C)C)C
InChI
InChI=1S/C24H20O6/c1-9-11(3)21(27)15(7-17(9)25)19-20(24(30)14(6)13(5)23(19)29)16-8-18(26)10(2)12(4)22(16)28/h7-8H,1-6H3
InChIKey
PNHCYDDDFFGQKW-UHFFFAOYSA-N
Compound name
2,3-bis(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.12598 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13326 184.9
[M+Na]+ 427.11520 197.6
[M-H]- 403.11870 196.9
[M+NH4]+ 422.15980 197.2
[M+K]+ 443.08914 193.5
[M+H-H2O]+ 387.12324 176.9
[M+HCOO]- 449.12418 204.7
[M+CH3COO]- 463.13983 234.4
[M+Na-2H]- 425.10065 179.6
[M]+ 404.12543 190.4
[M]- 404.12653 190.4
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.