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

2
Patents

332.1637 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.170976 187.4
[M+Na]+ 355.152918 196.7
[M-H]- 331.156424 188.8
[M+NH4]+ 350.197523 198.3
[M+K]+ 371.126858 188.2
[M+H-H2O]+ 315.160960 171.3
[M+HCOO]- 377.161901 202.4
[M+CH3COO]- 391.177551 194.8
[M+Na-2H]- 353.138366 187.0
[M]+ 332.16315142 181.5
[M]- 332.16424858 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.