CID 35816

N-benzyl-benzimidazole-3-ethylamine dioxalate

Structural Information

Molecular Formula
C16H18N3
SMILES
C1=CC=C(C=C1)CNCC[N+]2=CNC3=CC=CC=C32
InChI
InChI=1S/C16H17N3/c1-2-6-14(7-3-1)12-17-10-11-19-13-18-15-8-4-5-9-16(15)19/h1-9,13,17H,10-12H2/p+1
InChIKey
CUCCMCFMQRYGQC-UHFFFAOYSA-O
Compound name
2-(3H-benzimidazol-1-ium-1-yl)-N-benzylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.15007 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.15735 158.0
[M+Na]+ 275.13929 165.4
[M-H]- 251.14279 161.9
[M+NH4]+ 270.18389 173.7
[M+K]+ 291.11323 153.5
[M+H-H2O]+ 235.14733 151.6
[M+HCOO]- 297.14827 180.3
[M+CH3COO]- 311.16392 187.6
[M+Na-2H]- 273.12474 168.1
[M]+ 252.14952 156.5
[M]- 252.15062 156.5
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.