CID 165598209

3-{2-[2-(2-aminoethyl)-1h-1,3-benzodiazol-4-yl]ethynyl}benzamide dihydrochloride

Structural Information

Molecular Formula
C18H16N4O
SMILES
C1=CC(=CC(=C1)C(=O)N)C#CC2=C3C(=CC=C2)NC(=N3)CCN
InChI
InChI=1S/C18H16N4O/c19-10-9-16-21-15-6-2-4-13(17(15)22-16)8-7-12-3-1-5-14(11-12)18(20)23/h1-6,11H,9-10,19H2,(H2,20,23)(H,21,22)
InChIKey
XJBGTRXEYDSBTB-UHFFFAOYSA-N
Compound name
3-[2-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]ethynyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.13242 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13970 179.4
[M+Na]+ 327.12164 189.4
[M-H]- 303.12514 179.5
[M+NH4]+ 322.16624 190.6
[M+K]+ 343.09558 180.0
[M+H-H2O]+ 287.12968 164.0
[M+HCOO]- 349.13062 194.1
[M+CH3COO]- 363.14627 187.0
[M+Na-2H]- 325.10709 179.8
[M]+ 304.13187 171.2
[M]- 304.13297 171.2
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.