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]+ 240.11315 154.7
[M+Na]+ 262.09509 161.1
[M-H]- 238.09859 156.6
[M+NH4]+ 257.13969 166.8
[M+K]+ 278.06903 159.0
[M+H-H2O]+ 222.10313 145.5
[M+HCOO]- 284.10407 169.1
[M+CH3COO]- 298.11972 164.2
[M+Na-2H]- 260.08054 161.0
[M]+ 239.10532 146.4
[M]- 239.10642 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.