CID 165947571

3-{2-[2-(2-aminoethyl)-1h-1,3-benzodiazol-5-yl]ethynyl}-n,n-dimethylbenzamide dihydrochloride

Structural Information

Molecular Formula
C20H20N4O
SMILES
CN(C)C(=O)C1=CC=CC(=C1)C#CC2=CC3=C(C=C2)N=C(N3)CCN
InChI
InChI=1S/C20H20N4O/c1-24(2)20(25)16-5-3-4-14(12-16)6-7-15-8-9-17-18(13-15)23-19(22-17)10-11-21/h3-5,8-9,12-13H,10-11,21H2,1-2H3,(H,22,23)
InChIKey
ZUDCMBBJVDRDEA-UHFFFAOYSA-N
Compound name
3-[2-[2-(2-aminoethyl)-3H-benzimidazol-5-yl]ethynyl]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1637 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.17098 187.4
[M+Na]+ 355.15292 196.7
[M-H]- 331.15642 188.8
[M+NH4]+ 350.19752 198.3
[M+K]+ 371.12686 188.2
[M+H-H2O]+ 315.16096 171.3
[M+HCOO]- 377.16190 202.4
[M+CH3COO]- 391.17755 194.8
[M+Na-2H]- 353.13837 187.0
[M]+ 332.16315 181.5
[M]- 332.16425 181.5
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.