CID 455469

3,4-dihydroquinazolinon 4b

Structural Information

Molecular Formula
C18H14ClN3O
SMILES
C1CC1C2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C#CC4=CN=CC=C4
InChI
InChI=1S/C18H14ClN3O/c19-14-5-6-16-15(10-14)18(13-3-4-13,22-17(23)21-16)8-7-12-2-1-9-20-11-12/h1-2,5-6,9-11,13H,3-4H2,(H2,21,22,23)
InChIKey
DXQDLUHFSIHLID-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-(2-pyridin-3-ylethynyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

323.08255 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.08983 176.2
[M+Na]+ 346.07177 192.7
[M-H]- 322.07527 178.7
[M+NH4]+ 341.11637 184.2
[M+K]+ 362.04571 178.1
[M+H-H2O]+ 306.07981 163.8
[M+HCOO]- 368.08075 182.7
[M+CH3COO]- 382.09640 184.4
[M+Na-2H]- 344.05722 180.5
[M]+ 323.08200 171.0
[M]- 323.08310 171.0
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