CID 36891

1-((2-(benzylamino)ethoxy)methyl)-benzimidazole oxalate

Structural Information

Molecular Formula
C17H20N3O
SMILES
C1=CC=C(C=C1)CNCCOC[N+]2=CNC3=CC=CC=C32
InChI
InChI=1S/C17H19N3O/c1-2-6-15(7-3-1)12-18-10-11-21-14-20-13-19-16-8-4-5-9-17(16)20/h1-9,13,18H,10-12,14H2/p+1
InChIKey
WGDQRVUQFPHVSK-UHFFFAOYSA-O
Compound name
2-(3H-benzimidazol-1-ium-1-ylmethoxy)-N-benzylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.16064 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.167916 165.7
[M+Na]+ 305.149858 172.5
[M-H]- 281.153364 169.4
[M+NH4]+ 300.194463 180.1
[M+K]+ 321.123798 161.0
[M+H-H2O]+ 265.157900 158.9
[M+HCOO]- 327.158841 187.8
[M+CH3COO]- 341.174491 192.5
[M+Na-2H]- 303.135306 175.4
[M]+ 282.16009142 165.9
[M]- 282.16118858 165.9
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.