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 194.7
[M+Na]+ 391.22302 201.7
[M-H]- 367.22652 200.1
[M+NH4]+ 386.26762 206.8
[M+K]+ 407.19696 191.1
[M+H-H2O]+ 351.23106 187.2
[M+HCOO]- 413.23200 215.5
[M+CH3COO]- 427.24765 215.9
[M+Na-2H]- 389.20847 198.6
[M]+ 368.23325 200.0
[M]- 368.23435 200.0
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.