CID 135666595

50603-25-3

Structural Information

Molecular Formula
C21H14N6O3
SMILES
CC1=C(C(=O)NC(=C1C#N)O)N=NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=O)N3
InChI
InChI=1S/C21H14N6O3/c1-11-15(10-22)20(29)25-21(30)17(11)27-26-13-8-6-12(7-9-13)18-23-16-5-3-2-4-14(16)19(28)24-18/h2-9H,1H3,(H,23,24,28)(H2,25,29,30)
InChIKey
YPICLNDUWOLQPQ-UHFFFAOYSA-N
Compound name
2-hydroxy-4-methyl-6-oxo-5-[[4-(4-oxo-3H-quinazolin-2-yl)phenyl]diazenyl]-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.11273 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12001 202.0
[M+Na]+ 421.10195 213.3
[M-H]- 397.10545 205.2
[M+NH4]+ 416.14655 206.8
[M+K]+ 437.07589 203.9
[M+H-H2O]+ 381.10999 183.5
[M+HCOO]- 443.11093 217.4
[M+CH3COO]- 457.12658 208.4
[M+Na-2H]- 419.08740 205.4
[M]+ 398.11218 196.1
[M]- 398.11328 196.1
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.