CID 9575119

N-[[3-(m-tolyl)-3-oxo-1-(3-pyridyl)propyl]amino]pyridine-2-carboxamidine

Structural Information

Molecular Formula
C21H21N5O
SMILES
CC1=CC(=CC=C1)C(=O)CC(C2=CN=CC=C2)N/N=C(/C3=CC=CC=N3)\N
InChI
InChI=1S/C21H21N5O/c1-15-6-4-7-16(12-15)20(27)13-19(17-8-5-10-23-14-17)25-26-21(22)18-9-2-3-11-24-18/h2-12,14,19,25H,13H2,1H3,(H2,22,26)
InChIKey
DIWHQGDYRSWXNO-UHFFFAOYSA-N
Compound name
N'-[[3-(3-methylphenyl)-3-oxo-1-pyridin-3-ylpropyl]amino]pyridine-2-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

359.17462 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.181896 185.9
[M+Na]+ 382.163838 188.9
[M-H]- 358.167344 192.9
[M+NH4]+ 377.208443 193.9
[M+K]+ 398.137778 183.8
[M+H-H2O]+ 342.171880 173.8
[M+HCOO]- 404.172821 207.9
[M+CH3COO]- 418.188471 224.6
[M+Na-2H]- 380.149286 190.2
[M]+ 359.17407142 183.0
[M]- 359.17516858 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.