CID 477007

214287-64-6

Structural Information

Molecular Formula
C16H9ClF3N3O
SMILES
C1=CC=NC(=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C16H9ClF3N3O/c17-10-4-5-13-12(9-10)15(16(18,19)20,23-14(24)22-13)7-6-11-3-1-2-8-21-11/h1-5,8-9H,(H2,22,23,24)
InChIKey
BRHWTDLTWBCPDW-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

351.03864 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.04592 176.5
[M+Na]+ 374.02786 188.5
[M-H]- 350.03136 171.1
[M+NH4]+ 369.07246 186.0
[M+K]+ 390.00180 176.6
[M+H-H2O]+ 334.03590 159.5
[M+HCOO]- 396.03684 176.8
[M+CH3COO]- 410.05249 182.4
[M+Na-2H]- 372.01331 179.5
[M]+ 351.03809 164.5
[M]- 351.03919 164.5
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