CID 35820

Benzimidazole-3-ethylamine, n-(3,4,5-trimethoxybenzyl)-, dioxalate

Structural Information

Molecular Formula
C19H24N3O3
SMILES
COC1=CC(=CC(=C1OC)OC)CNCC[N+]2=CNC3=CC=CC=C32
InChI
InChI=1S/C19H23N3O3/c1-23-17-10-14(11-18(24-2)19(17)25-3)12-20-8-9-22-13-21-15-6-4-5-7-16(15)22/h4-7,10-11,13,20H,8-9,12H2,1-3H3/p+1
InChIKey
PRMZSDBKQCSZMJ-UHFFFAOYSA-O
Compound name
2-(3H-benzimidazol-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.18176 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.18904 183.0
[M+Na]+ 365.17098 191.0
[M-H]- 341.17448 187.5
[M+NH4]+ 360.21558 195.5
[M+K]+ 381.14492 180.4
[M+H-H2O]+ 325.17902 176.0
[M+HCOO]- 387.17996 204.5
[M+CH3COO]- 401.19561 205.9
[M+Na-2H]- 363.15643 189.6
[M]+ 342.18121 187.6
[M]- 342.18231 187.6
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.