CID 172898

Dtxsid90887983

Structural Information

Molecular Formula
C22H13N3O4
SMILES
CC1=C(C(=O)NC(=C1C=NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)O)C#N
InChI
InChI=1S/C22H13N3O4/c1-11-15(9-23)21(28)25-22(29)16(11)10-24-17-8-4-7-14-18(17)20(27)13-6-3-2-5-12(13)19(14)26/h2-8,10H,1H3,(H2,25,28,29)
InChIKey
HYCCDMIQCZZNGK-UHFFFAOYSA-N
Compound name
5-[(9,10-dioxoanthracen-1-yl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.0906 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.09788 198.1
[M+Na]+ 406.07982 211.0
[M-H]- 382.08332 202.7
[M+NH4]+ 401.12442 208.1
[M+K]+ 422.05376 201.1
[M+H-H2O]+ 366.08786 182.5
[M+HCOO]- 428.08880 213.0
[M+CH3COO]- 442.10445 206.1
[M+Na-2H]- 404.06527 199.9
[M]+ 383.09005 193.8
[M]- 383.09115 193.8
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.