CID 3071171

87474-35-9

Structural Information

Molecular Formula
C17H20N4O
SMILES
CC(=O)NCC1CC(NC2=C(N1)C=CC=N2)C3=CC=CC=C3
InChI
InChI=1S/C17H20N4O/c1-12(22)19-11-14-10-16(13-6-3-2-4-7-13)21-17-15(20-14)8-5-9-18-17/h2-9,14,16,20H,10-11H2,1H3,(H,18,21)(H,19,22)
InChIKey
OEJCSNLWCXRCTJ-UHFFFAOYSA-N
Compound name
N-[(4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepin-2-yl)methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1637 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.17098 171.0
[M+Na]+ 319.15292 175.2
[M-H]- 295.15642 172.7
[M+NH4]+ 314.19752 180.6
[M+K]+ 335.12686 173.5
[M+H-H2O]+ 279.16096 161.0
[M+HCOO]- 341.16190 184.6
[M+CH3COO]- 355.17755 178.7
[M+Na-2H]- 317.13837 175.5
[M]+ 296.16315 162.6
[M]- 296.16425 162.6
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.