CID 3071172

87474-36-0

Structural Information

Molecular Formula
C22H22N4O
SMILES
C1C(NC2=C(NC1C3=CC=CC=C3)N=CC=C2)CNC(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4O/c27-22(17-10-5-2-6-11-17)24-15-18-14-20(16-8-3-1-4-9-16)26-21-19(25-18)12-7-13-23-21/h1-13,18,20,25H,14-15H2,(H,23,26)(H,24,27)
InChIKey
XJAGCMDWTWIOBB-UHFFFAOYSA-N
Compound name
N-[(4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepin-2-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.17935 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18663 188.3
[M+Na]+ 381.16857 191.8
[M-H]- 357.17207 192.5
[M+NH4]+ 376.21317 194.9
[M+K]+ 397.14251 188.4
[M+H-H2O]+ 341.17661 177.1
[M+HCOO]- 403.17755 201.4
[M+CH3COO]- 417.19320 194.7
[M+Na-2H]- 379.15402 192.6
[M]+ 358.17880 179.0
[M]- 358.17990 179.0
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.