CID 478288

Bdbm2885

Structural Information

Molecular Formula
C16H8ClF4N3O
SMILES
C1=CC=NC(=C1)C#CC2(C3=C(C=CC(=C3Cl)F)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C16H8ClF4N3O/c17-13-10(18)4-5-11-12(13)15(16(19,20)21,24-14(25)23-11)7-6-9-3-1-2-8-22-9/h1-5,8H,(H2,23,24,25)
InChIKey
ZWFRSEVTEKENQN-UHFFFAOYSA-N
Compound name
5-chloro-6-fluoro-4-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.0292 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.03648 177.3
[M+Na]+ 392.01842 189.9
[M-H]- 368.02192 170.9
[M+NH4]+ 387.06302 186.2
[M+K]+ 407.99236 177.9
[M+H-H2O]+ 352.02646 159.7
[M+HCOO]- 414.02740 176.7
[M+CH3COO]- 428.04305 183.0
[M+Na-2H]- 390.00387 179.2
[M]+ 369.02865 164.6
[M]- 369.02975 164.6
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.