CID 394546

Nsc698091

Structural Information

Molecular Formula
C28H16O6
SMILES
CC1=C(C(=O)C(=C(C1=O)C2=CC(=O)C3=CC=CC=C3C2=O)C4=CC(=O)C5=CC=CC=C5C4=O)C
InChI
InChI=1S/C28H16O6/c1-13-14(2)26(32)24(20-12-22(30)16-8-4-6-10-18(16)28(20)34)23(25(13)31)19-11-21(29)15-7-3-5-9-17(15)27(19)33/h3-12H,1-2H3
InChIKey
OSWPSTPGHQHTSY-UHFFFAOYSA-N
Compound name
2-[2-(1,4-dioxonaphthalen-2-yl)-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

448.0947 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10198 204.6
[M+Na]+ 471.08392 215.5
[M-H]- 447.08742 216.9
[M+NH4]+ 466.12852 215.2
[M+K]+ 487.05786 209.7
[M+H-H2O]+ 431.09196 193.4
[M+HCOO]- 493.09290 221.5
[M+CH3COO]- 507.10855 239.5
[M+Na-2H]- 469.06937 203.3
[M]+ 448.09415 207.0
[M]- 448.09525 207.0
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.