CID 35852

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

Structural Information

Molecular Formula
C17H20N3
SMILES
CC1=CC=C(C=C1)CNCC[N+]2=CNC3=CC=CC=C32
InChI
InChI=1S/C17H19N3/c1-14-6-8-15(9-7-14)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
PYLCUBNUSAJJGD-UHFFFAOYSA-O
Compound name
2-(3H-benzimidazol-1-ium-1-yl)-N-[(4-methylphenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1657 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.17298 163.3
[M+Na]+ 289.15492 171.2
[M-H]- 265.15842 167.4
[M+NH4]+ 284.19952 178.8
[M+K]+ 305.12886 159.1
[M+H-H2O]+ 249.16296 157.0
[M+HCOO]- 311.16390 185.2
[M+CH3COO]- 325.17955 191.6
[M+Na-2H]- 287.14037 172.1
[M]+ 266.16515 162.5
[M]- 266.16625 162.5
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.