CID 30354

1-(3-dimethylaminopropyl)-2-(phenoxymethyl)benzimidazole dihydrochloride hydrate

Structural Information

Molecular Formula
C19H24N3O
SMILES
CN(C)CCC[N+]1=C(NC2=CC=CC=C21)COC3=CC=CC=C3
InChI
InChI=1S/C19H23N3O/c1-21(2)13-8-14-22-18-12-7-6-11-17(18)20-19(22)15-23-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1
InChIKey
GCXYBXPYDRVPBJ-UHFFFAOYSA-O
Compound name
N,N-dimethyl-3-[2-(phenoxymethyl)-3H-benzimidazol-1-ium-1-yl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.19193 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.19921 176.8
[M+Na]+ 333.18115 183.6
[M-H]- 309.18465 182.0
[M+NH4]+ 328.22575 190.9
[M+K]+ 349.15509 173.0
[M+H-H2O]+ 293.18919 169.6
[M+HCOO]- 355.19013 198.6
[M+CH3COO]- 369.20578 202.8
[M+Na-2H]- 331.16660 183.7
[M]+ 310.19138 179.1
[M]- 310.19248 179.1
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.