CID 455473

3,4-dihydroquinazolinon 4f

Structural Information

Molecular Formula
C17H13ClN4O
SMILES
C1CC1C2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C#CC4=NC=CC=N4
InChI
InChI=1S/C17H13ClN4O/c18-12-4-5-14-13(10-12)17(11-2-3-11,22-16(23)21-14)7-6-15-19-8-1-9-20-15/h1,4-5,8-11H,2-3H2,(H2,21,22,23)
InChIKey
QRWQZWCAXMZOPV-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-(2-pyrimidin-2-ylethynyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

324.0778 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.