CID 394544

Nsc698089

Structural Information

Molecular Formula
C20H12O6
SMILES
CC1=C(C(=O)C(=C(C1=O)C2=CC(=O)C=CC2=O)C3=CC(=O)C=CC3=O)C
InChI
InChI=1S/C20H12O6/c1-9-10(2)20(26)18(14-8-12(22)4-6-16(14)24)17(19(9)25)13-7-11(21)3-5-15(13)23/h3-8H,1-2H3
InChIKey
XGMCXKNPJKEQOG-UHFFFAOYSA-N
Compound name
2,3-bis(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

348.0634 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07068 171.8
[M+Na]+ 371.05262 183.0
[M-H]- 347.05612 183.1
[M+NH4]+ 366.09722 185.3
[M+K]+ 387.02656 178.9
[M+H-H2O]+ 331.06066 163.5
[M+HCOO]- 393.06160 193.2
[M+CH3COO]- 407.07725 216.8
[M+Na-2H]- 369.03807 170.7
[M]+ 348.06285 174.1
[M]- 348.06395 174.1
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.