CID 59450

102516-95-0

Structural Information

Molecular Formula
C22H30N3O2
SMILES
CCN(CC)CC[N+]1=C(NC2=CC=CC=C21)CC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C22H29N3O2/c1-5-24(6-2)13-14-25-19-10-8-7-9-18(19)23-22(25)16-17-11-12-20(26-3)21(15-17)27-4/h7-12,15H,5-6,13-14,16H2,1-4H3/p+1
InChIKey
MOMSSMMOZKDJLQ-UHFFFAOYSA-O
Compound name
2-[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-1-ium-1-yl]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.2338 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.24108 190.4
[M+Na]+ 391.22302 206.0
[M+NH4]+ 386.26762 198.4
[M+K]+ 407.19696 200.0
[M-H]- 367.22652 196.0
[M+Na-2H]- 389.20847 197.9
[M]+ 368.23325 194.6
[M]- 368.23435 194.6
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.