CID 6519698

909077-07-2

Structural Information

Molecular Formula
C17H13ClN4
SMILES
C1=CC=C(C=C1)/C(=N\NC2=NC=C(C=C2)Cl)/C3=CC=CC=N3
InChI
InChI=1S/C17H13ClN4/c18-14-9-10-16(20-12-14)21-22-17(13-6-2-1-3-7-13)15-8-4-5-11-19-15/h1-12H,(H,20,21)/b22-17+
InChIKey
YHHFKWKMXWRVTJ-OQKWZONESA-N
Compound name
5-chloro-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]pyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

105
Patents

308.0829 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09018 169.6
[M+Na]+ 331.07212 176.6
[M-H]- 307.07562 177.2
[M+NH4]+ 326.11672 181.5
[M+K]+ 347.04606 169.7
[M+H-H2O]+ 291.08016 158.6
[M+HCOO]- 353.08110 189.5
[M+CH3COO]- 367.09675 180.2
[M+Na-2H]- 329.05757 177.8
[M]+ 308.08235 169.7
[M]- 308.08345 169.7
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