CID 5726629

1897-90-1

Structural Information

Molecular Formula
C22H17N3O
SMILES
CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)/C=C/C4=CN=CC=C4
InChI
InChI=1S/C22H17N3O/c1-16-7-2-5-11-20(16)25-21(13-12-17-8-6-14-23-15-17)24-19-10-4-3-9-18(19)22(25)26/h2-15H,1H3/b13-12+
InChIKey
NTTMMVLSCIRXNE-OUKQBFOZSA-N
Compound name
3-(2-methylphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

339.13718 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.144456 184.7
[M+Na]+ 362.126398 194.6
[M-H]- 338.129904 191.3
[M+NH4]+ 357.171003 194.5
[M+K]+ 378.100338 185.8
[M+H-H2O]+ 322.134440 172.2
[M+HCOO]- 384.135381 203.3
[M+CH3COO]- 398.151031 194.6
[M+Na-2H]- 360.111846 190.7
[M]+ 339.13663142 184.9
[M]- 339.13772858 184.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.