CID 30352

1-(2-dimethylaminoethyl)-2-(phenoxymethyl)benzimidazole dihydrochloride dihydrate

Structural Information

Molecular Formula
C18H22N3O
SMILES
CN(C)CC[N+]1=C(NC2=CC=CC=C21)COC3=CC=CC=C3
InChI
InChI=1S/C18H21N3O/c1-20(2)12-13-21-17-11-7-6-10-16(17)19-18(21)14-22-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1
InChIKey
NQQFZWCFLOBNAC-UHFFFAOYSA-O
Compound name
N,N-dimethyl-2-[2-(phenoxymethyl)-3H-benzimidazol-1-ium-1-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1763 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18358 172.1
[M+Na]+ 319.16552 179.4
[M-H]- 295.16902 177.5
[M+NH4]+ 314.21012 186.8
[M+K]+ 335.13946 169.0
[M+H-H2O]+ 279.17356 165.1
[M+HCOO]- 341.17450 194.3
[M+CH3COO]- 355.19015 199.8
[M+Na-2H]- 317.15097 179.6
[M]+ 296.17575 174.1
[M]- 296.17685 174.1
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.