CID 455474

3,4-dihydroquinazolinon 4g

Structural Information

Molecular Formula
C18H13ClN4O3
SMILES
C1CC1C2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C#CC4=NC=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H13ClN4O3/c19-12-3-4-16-15(9-12)18(11-1-2-11,22-17(24)21-16)7-5-13-10-14(23(25)26)6-8-20-13/h3-4,6,8-11H,1-2H2,(H2,21,22,24)
InChIKey
IUMRWWXZUDQGOC-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-[2-(4-nitropyridin-2-yl)ethynyl]-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.06763 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.07491 184.0
[M+Na]+ 391.05685 198.4
[M-H]- 367.06035 186.4
[M+NH4]+ 386.10145 189.3
[M+K]+ 407.03079 181.2
[M+H-H2O]+ 351.06489 175.9
[M+HCOO]- 413.06583 191.0
[M+CH3COO]- 427.08148 209.8
[M+Na-2H]- 389.04230 189.4
[M]+ 368.06708 177.8
[M]- 368.06818 177.8
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.