CID 11701820

N~3~-(3-pyridin-3-ylbenzyl)pyridine-2,3-diamine

Structural Information

Molecular Formula
C17H16N4
SMILES
C1=CC(=CC(=C1)C2=CN=CC=C2)CNC3=C(N=CC=C3)N
InChI
InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)
InChIKey
NQSBHBFOOVYRNM-UHFFFAOYSA-N
Compound name
3-N-[(3-pyridin-3-ylphenyl)methyl]pyridine-2,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

276.13748 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14476 163.7
[M+Na]+ 299.12670 170.6
[M-H]- 275.13020 170.2
[M+NH4]+ 294.17130 175.7
[M+K]+ 315.10064 164.1
[M+H-H2O]+ 259.13474 153.0
[M+HCOO]- 321.13568 187.1
[M+CH3COO]- 335.15133 174.4
[M+Na-2H]- 297.11215 171.6
[M]+ 276.13693 160.7
[M]- 276.13803 160.7
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

patents stripe