CID 3071176

5-bromo-4-phenyl-1h-tetrahydro-6-azabenzo-1,5-diazepinone-2

Structural Information

Molecular Formula
C14H12BrN3O
SMILES
C1C(NC2=C(C=C(C=N2)Br)NC1=O)C3=CC=CC=C3
InChI
InChI=1S/C14H12BrN3O/c15-10-6-12-14(16-8-10)18-11(7-13(19)17-12)9-4-2-1-3-5-9/h1-6,8,11H,7H2,(H,16,18)(H,17,19)
InChIKey
AXQNADQKFQGVMU-UHFFFAOYSA-N
Compound name
8-bromo-4-phenyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.01636 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.02364 161.6
[M+Na]+ 340.00558 171.2
[M-H]- 316.00908 166.3
[M+NH4]+ 335.05018 174.8
[M+K]+ 355.97952 162.1
[M+H-H2O]+ 300.01362 159.5
[M+HCOO]- 362.01456 174.3
[M+CH3COO]- 376.03021 172.7
[M+Na-2H]- 337.99103 168.3
[M]+ 317.01581 171.9
[M]- 317.01691 171.9
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.