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]+ 254.128776 158.9
[M+Na]+ 276.110718 164.9
[M-H]- 252.114224 160.6
[M+NH4]+ 271.155323 170.4
[M+K]+ 292.084658 162.6
[M+H-H2O]+ 236.118760 149.5
[M+HCOO]- 298.119701 173.0
[M+CH3COO]- 312.135351 168.0
[M+Na-2H]- 274.096166 164.8
[M]+ 253.12095142 150.9
[M]- 253.12204858 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.