CID 3071032

1h-benzimidazole, 2-(hexahydro-4-methyl-1h-1,4-diazepin-1-yl)-1-(2-propoxyethyl)-, (e)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C18H28N4O
SMILES
CCCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C
InChI
InChI=1S/C18H28N4O/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/h4-5,7-8H,3,6,9-15H2,1-2H3
InChIKey
CCRMEIZYJDQIGT-UHFFFAOYSA-N
Compound name
2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

316.22632 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.233596 176.8
[M+Na]+ 339.215538 182.9
[M-H]- 315.219044 179.8
[M+NH4]+ 334.260143 188.1
[M+K]+ 355.189478 181.4
[M+H-H2O]+ 299.223580 165.0
[M+HCOO]- 361.224521 192.0
[M+CH3COO]- 375.240171 185.6
[M+Na-2H]- 337.200986 178.2
[M]+ 316.22577142 175.4
[M]- 316.22686858 175.4
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