CID 3071174

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

Structural Information

Molecular Formula
C14H13N3O
SMILES
C1C(NC2=C(C=CC=N2)NC1=O)C3=CC=CC=C3
InChI
InChI=1S/C14H13N3O/c18-13-9-12(10-5-2-1-3-6-10)17-14-11(16-13)7-4-8-15-14/h1-8,12H,9H2,(H,15,17)(H,16,18)
InChIKey
KIKVXBJXLQLVPR-UHFFFAOYSA-N
Compound name
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

239.10587 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.113146 154.7
[M+Na]+ 262.095088 161.1
[M-H]- 238.098594 156.6
[M+NH4]+ 257.139693 166.8
[M+K]+ 278.069028 159.0
[M+H-H2O]+ 222.103130 145.5
[M+HCOO]- 284.104071 169.1
[M+CH3COO]- 298.119721 164.2
[M+Na-2H]- 260.080536 161.0
[M]+ 239.10532142 146.4
[M]- 239.10641858 146.4
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.