CID 3071173

2-formyl-4-phenyl-1h-tetrahydro-6-azabenzo-1,5-diazepine

Structural Information

Molecular Formula
C15H15N3O
SMILES
C1C(NC2=C(NC1C3=CC=CC=C3)N=CC=C2)C=O
InChI
InChI=1S/C15H15N3O/c19-10-12-9-14(11-5-2-1-3-6-11)18-15-13(17-12)7-4-8-16-15/h1-8,10,12,14,17H,9H2,(H,16,18)
InChIKey
CRQDBRRXNFKMOF-UHFFFAOYSA-N
Compound name
4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.1215 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12878 158.9
[M+Na]+ 276.11072 164.9
[M-H]- 252.11422 160.6
[M+NH4]+ 271.15532 170.4
[M+K]+ 292.08466 162.6
[M+H-H2O]+ 236.11876 149.5
[M+HCOO]- 298.11970 173.0
[M+CH3COO]- 312.13535 168.0
[M+Na-2H]- 274.09617 164.8
[M]+ 253.12095 150.9
[M]- 253.12205 150.9
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.