CID 455467

3,4-dihydroquinazolinon 4aa

Structural Information

Molecular Formula
C19H16ClN3O
SMILES
CN1C(=O)NC2=C(C1(C#CC3=CC=CC=N3)C4CC4)C=C(C=C2)Cl
InChI
InChI=1S/C19H16ClN3O/c1-23-18(24)22-17-8-7-14(20)12-16(17)19(23,13-5-6-13)10-9-15-4-2-3-11-21-15/h2-4,7-8,11-13H,5-6H2,1H3,(H,22,24)
InChIKey
HIDJVTANKWMNAG-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-3-methyl-4-(2-pyridin-2-ylethynyl)-1H-quinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

337.09818 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.105456 180.3
[M+Na]+ 360.087398 197.4
[M-H]- 336.090904 184.0
[M+NH4]+ 355.132003 188.6
[M+K]+ 376.061338 183.3
[M+H-H2O]+ 320.095440 167.5
[M+HCOO]- 382.096381 187.6
[M+CH3COO]- 396.112031 188.9
[M+Na-2H]- 358.072846 183.8
[M]+ 337.09763142 177.1
[M]- 337.09872858 177.1
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

patents stripe