CID 455471

3,4-dihydroquinazolinon 4d

Structural Information

Molecular Formula
C17H13ClN4O
SMILES
C1CC1C2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C#CC4=NC=CN=C4
InChI
InChI=1S/C17H13ClN4O/c18-12-3-4-15-14(9-12)17(11-1-2-11,22-16(23)21-15)6-5-13-10-19-7-8-20-13/h3-4,7-11H,1-2H2,(H2,21,22,23)
InChIKey
PIAOOIFLDFDVCR-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-(2-pyrazin-2-ylethynyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

324.0778 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08508 177.7
[M+Na]+ 347.06702 194.0
[M-H]- 323.07052 178.7
[M+NH4]+ 342.11162 184.2
[M+K]+ 363.04096 179.7
[M+H-H2O]+ 307.07506 164.3
[M+HCOO]- 369.07600 183.1
[M+CH3COO]- 383.09165 185.3
[M+Na-2H]- 345.05247 182.1
[M]+ 324.07725 172.3
[M]- 324.07835 172.3
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