CID 455478

3,4-dihydroquinazolinon 4k

Structural Information

Molecular Formula
C16H12ClN3OS
SMILES
C1CC1C2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C#CC4=NC=CS4
InChI
InChI=1S/C16H12ClN3OS/c17-11-3-4-13-12(9-11)16(10-1-2-10,20-15(21)19-13)6-5-14-18-7-8-22-14/h3-4,7-10H,1-2H2,(H2,19,20,21)
InChIKey
QKUFWMIANNNGBO-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.03897 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.04625 172.5
[M+Na]+ 352.02819 190.2
[M-H]- 328.03169 176.3
[M+NH4]+ 347.07279 183.0
[M+K]+ 368.00213 176.6
[M+H-H2O]+ 312.03623 162.4
[M+HCOO]- 374.03717 176.2
[M+CH3COO]- 388.05282 181.7
[M+Na-2H]- 350.01364 173.7
[M]+ 329.03842 170.0
[M]- 329.03952 170.0
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

No patent data available for this compound.