CID 135764933

71552-60-8

Structural Information

Molecular Formula
C22H12N6O4
SMILES
C1=CC=C\2C(=C1)C(=N/C2=C(\C#N)/C3=NC4=CC=CC=C4C(=O)N3)C5=C(NC(=O)NC5=O)O
InChI
InChI=1S/C22H12N6O4/c23-9-13(18-24-14-8-4-3-7-12(14)19(29)26-18)16-10-5-1-2-6-11(10)17(25-16)15-20(30)27-22(32)28-21(15)31/h1-8H,(H,24,26,29)(H3,27,28,30,31,32)/b16-13+
InChIKey
SWVFBTUHIDDXAY-DTQAZKPQSA-N
Compound name
(2E)-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]-2-(4-oxo-3H-quinazolin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

424.092 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09928 205.1
[M+Na]+ 447.08122 219.6
[M+NH4]+ 442.12582 205.2
[M+K]+ 463.05516 211.9
[M-H]- 423.08472 199.2
[M+Na-2H]- 445.06667 206.9
[M]+ 424.09145 204.4
[M]- 424.09255 204.4
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

patents stripe