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]+ 283.16792 166.5
[M+Na]+ 305.14986 174.2
[M-H]- 281.15336 170.7
[M+NH4]+ 300.19446 181.2
[M+K]+ 321.12380 162.7
[M+H-H2O]+ 265.15790 160.0
[M+HCOO]- 327.15884 188.6
[M+CH3COO]- 341.17449 193.6
[M+Na-2H]- 303.13531 175.4
[M]+ 282.16009 167.1
[M]- 282.16119 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.