CID 9575118

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

Structural Information

Molecular Formula
C20H17Cl2N5O
SMILES
C1=CC=NC(=C1)/C(=N/NC(CC(=O)C2=CC(=C(C=C2)Cl)Cl)C3=CN=CC=C3)/N
InChI
InChI=1S/C20H17Cl2N5O/c21-15-7-6-13(10-16(15)22)19(28)11-18(14-4-3-8-24-12-14)26-27-20(23)17-5-1-2-9-25-17/h1-10,12,18,26H,11H2,(H2,23,27)
InChIKey
CPVHLEZZMKQKAF-UHFFFAOYSA-N
Compound name
N'-[[3-(3,4-dichlorophenyl)-3-oxo-1-pyridin-3-ylpropyl]amino]pyridine-2-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

413.08102 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08830 194.0
[M+Na]+ 436.07024 199.6
[M-H]- 412.07374 200.5
[M+NH4]+ 431.11484 201.6
[M+K]+ 452.04418 192.3
[M+H-H2O]+ 396.07828 183.3
[M+HCOO]- 458.07922 206.8
[M+CH3COO]- 472.09487 201.9
[M+Na-2H]- 434.05569 196.7
[M]+ 413.08047 195.4
[M]- 413.08157 195.4
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.