CID 394547

Nsc698092

Structural Information

Molecular Formula
C26H18O6
SMILES
CC1=C(C(=O)C(=CC1=O)C2=C(C(=O)C3=CC=CC=C3C2=O)C4=CC(=O)C(=C(C4=O)C)C)C
InChI
InChI=1S/C26H18O6/c1-11-13(3)23(29)17(9-19(11)27)21-22(18-10-20(28)12(2)14(4)24(18)30)26(32)16-8-6-5-7-15(16)25(21)31/h5-10H,1-4H3
InChIKey
UJITXAYUOHCCBY-UHFFFAOYSA-N
Compound name
2,3-bis(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.11035 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.11763 195.6
[M+Na]+ 449.09957 207.6
[M-H]- 425.10307 207.8
[M+NH4]+ 444.14417 207.2
[M+K]+ 465.07351 202.6
[M+H-H2O]+ 409.10761 186.1
[M+HCOO]- 471.10855 214.0
[M+CH3COO]- 485.12420 236.9
[M+Na-2H]- 447.08502 192.3
[M]+ 426.10980 199.7
[M]- 426.11090 199.7
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.