CID 165942970

2-{5-[2-(pyridin-3-yl)ethynyl]-1h-1,3-benzodiazol-2-yl}ethan-1-amine trihydrochloride

Structural Information

Molecular Formula
C16H14N4
SMILES
C1=CC(=CN=C1)C#CC2=CC3=C(C=C2)N=C(N3)CCN
InChI
InChI=1S/C16H14N4/c17-8-7-16-19-14-6-5-12(10-15(14)20-16)3-4-13-2-1-9-18-11-13/h1-2,5-6,9-11H,7-8,17H2,(H,19,20)
InChIKey
DMQONEZWIINXAX-UHFFFAOYSA-N
Compound name
2-[6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

262.12186 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.129136 164.1
[M+Na]+ 285.111078 175.1
[M-H]- 261.114584 163.0
[M+NH4]+ 280.155683 176.0
[M+K]+ 301.085018 165.4
[M+H-H2O]+ 245.119120 148.0
[M+HCOO]- 307.120061 178.4
[M+CH3COO]- 321.135711 172.6
[M+Na-2H]- 283.096526 167.9
[M]+ 262.12131142 156.8
[M]- 262.12240858 156.8
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.