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

0
Patents

262.12186 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12914 164.1
[M+Na]+ 285.11108 175.1
[M-H]- 261.11458 163.0
[M+NH4]+ 280.15568 176.0
[M+K]+ 301.08502 165.4
[M+H-H2O]+ 245.11912 148.0
[M+HCOO]- 307.12006 178.4
[M+CH3COO]- 321.13571 172.6
[M+Na-2H]- 283.09653 167.9
[M]+ 262.12131 156.8
[M]- 262.12241 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.