CID 3071006

1-(2-(allyloxy)ethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarate

Structural Information

Molecular Formula
C18H26N4O
SMILES
CN1CCCN(CC1)C2=NC3=CC=CC=C3N2CCOCC=C
InChI
InChI=1S/C18H26N4O/c1-3-14-23-15-13-22-17-8-5-4-7-16(17)19-18(22)21-10-6-9-20(2)11-12-21/h3-5,7-8H,1,6,9-15H2,2H3
InChIKey
DSRCHWBEHJANHX-UHFFFAOYSA-N
Compound name
2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

314.21066 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.21794 176.3
[M+Na]+ 337.19988 182.6
[M-H]- 313.20338 179.2
[M+NH4]+ 332.24448 187.5
[M+K]+ 353.17382 180.6
[M+H-H2O]+ 297.20792 164.5
[M+HCOO]- 359.20886 191.6
[M+CH3COO]- 373.22451 185.1
[M+Na-2H]- 335.18533 177.6
[M]+ 314.21011 174.2
[M]- 314.21121 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe