CID 35818

Benzimidazole-3-ethylamine, n-p-methoxybenzyl-, dioxalate

Structural Information

Molecular Formula
C17H20N3O
SMILES
COC1=CC=C(C=C1)CNCC[N+]2=CNC3=CC=CC=C32
InChI
InChI=1S/C17H19N3O/c1-21-15-8-6-14(7-9-15)12-18-10-11-20-13-19-16-4-2-3-5-17(16)20/h2-9,13,18H,10-12H2,1H3/p+1
InChIKey
ZCDSTVHQVGAHRD-UHFFFAOYSA-O
Compound name
2-(3H-benzimidazol-1-ium-1-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
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 166.5
[M+Na]+ 305.149858 174.2
[M-H]- 281.153364 170.7
[M+NH4]+ 300.194463 181.2
[M+K]+ 321.123798 162.7
[M+H-H2O]+ 265.157900 160.0
[M+HCOO]- 327.158841 188.6
[M+CH3COO]- 341.174491 193.6
[M+Na-2H]- 303.135306 175.4
[M]+ 282.16009142 167.1
[M]- 282.16118858 167.1
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.