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 182.2
[M+Na]+ 380.09365 192.9
[M-H]- 356.09715 186.2
[M+NH4]+ 375.13825 193.7
[M+K]+ 396.06759 189.1
[M+H-H2O]+ 340.10169 170.9
[M+HCOO]- 402.10263 190.9
[M+CH3COO]- 416.11828 191.4
[M+Na-2H]- 378.07910 184.8
[M]+ 357.10388 179.0
[M]- 357.10498 179.0
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.