CID 165598209

2731014-52-9

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 176.9
[M+Na]+ 327.12164 188.8
[M+NH4]+ 322.16624 179.9
[M+K]+ 343.09558 180.3
[M-H]- 303.12514 171.9
[M+Na-2H]- 325.10709 179.6
[M]+ 304.13187 176.2
[M]- 304.13297 176.2
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.