CID 3086939

Brn 5137447

Structural Information

Molecular Formula
C19H17ClFN3O
SMILES
CN1CN2C(CC1=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F
InChI
InChI=1S/C19H17ClFN3O/c1-23-11-24-13(9-18(23)25)10-22-19(14-4-2-3-5-16(14)21)15-8-12(20)6-7-17(15)24/h2-8,13H,9-11H2,1H3
InChIKey
WYFDCJTUCVEXGK-UHFFFAOYSA-N
Compound name
9-chloro-7-(2-fluorophenyl)-2-methyl-1,4,4a,5-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.10443 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11171 180.7
[M+Na]+ 380.09365 194.8
[M+NH4]+ 375.13825 187.9
[M+K]+ 396.06759 187.2
[M-H]- 356.09715 183.3
[M+Na-2H]- 378.07910 186.4
[M]+ 357.10388 183.8
[M]- 357.10498 183.8
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.