CID 9575126

N-[[3-(m-tolyl)-3-oxo-1-(4-pyridyl)propyl]amino]pyridine-2-carboxamidine

Structural Information

Molecular Formula
C21H21N5O
SMILES
CC1=CC(=CC=C1)C(=O)CC(C2=CC=NC=C2)N/N=C(/C3=CC=CC=N3)\N
InChI
InChI=1S/C21H21N5O/c1-15-5-4-6-17(13-15)20(27)14-19(16-8-11-23-12-9-16)25-26-21(22)18-7-2-3-10-24-18/h2-13,19,25H,14H2,1H3,(H2,22,26)
InChIKey
QRGBAOFCBYBBTF-UHFFFAOYSA-N
Compound name
N'-[[3-(3-methylphenyl)-3-oxo-1-pyridin-4-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]+ 360.18190 185.9
[M+Na]+ 382.16384 188.9
[M-H]- 358.16734 192.9
[M+NH4]+ 377.20844 193.9
[M+K]+ 398.13778 183.8
[M+H-H2O]+ 342.17188 173.8
[M+HCOO]- 404.17282 207.9
[M+CH3COO]- 418.18847 224.6
[M+Na-2H]- 380.14929 190.2
[M]+ 359.17407 183.0
[M]- 359.17517 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.