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]+ 283.16792 165.7
[M+Na]+ 305.14986 172.5
[M-H]- 281.15336 169.4
[M+NH4]+ 300.19446 180.1
[M+K]+ 321.12380 161.0
[M+H-H2O]+ 265.15790 158.9
[M+HCOO]- 327.15884 187.8
[M+CH3COO]- 341.17449 192.5
[M+Na-2H]- 303.13531 175.4
[M]+ 282.16009 165.9
[M]- 282.16119 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.