CID 165667055

Benzyl 6-{[2-(2-aminoethyl)-1h-1,3-benzodiazol-1-yl]methyl}pyridine-3-carboxylate dihydrochloride

Structural Information

Molecular Formula
C23H22N4O2
SMILES
C1=CC=C(C=C1)COC(=O)C2=CN=C(C=C2)CN3C4=CC=CC=C4N=C3CCN
InChI
InChI=1S/C23H22N4O2/c24-13-12-22-26-20-8-4-5-9-21(20)27(22)15-19-11-10-18(14-25-19)23(28)29-16-17-6-2-1-3-7-17/h1-11,14H,12-13,15-16,24H2
InChIKey
MORBYOHZDWVVJE-UHFFFAOYSA-N
Compound name
benzyl 6-[[2-(2-aminoethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1743 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18158 193.5
[M+Na]+ 409.16352 201.1
[M-H]- 385.16702 200.1
[M+NH4]+ 404.20812 202.6
[M+K]+ 425.13746 194.0
[M+H-H2O]+ 369.17156 181.6
[M+HCOO]- 431.17250 213.8
[M+CH3COO]- 445.18815 202.6
[M+Na-2H]- 407.14897 196.8
[M]+ 386.17375 196.2
[M]- 386.17485 196.2
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.