CID 13656993

1h-benzimidazole, 1-(2-ethoxyethyl)-2-((hexahydro-4-methyl-1h-1,4-diazepin-1-yl)methyl)-, (e)-2-butenedioate, hydrate (2:3:1)

Structural Information

Molecular Formula
C18H28N4O
SMILES
CCOCCN1C2=CC=CC=C2N=C1CN3CCCN(CC3)C
InChI
InChI=1S/C18H28N4O/c1-3-23-14-13-22-17-8-5-4-7-16(17)19-18(22)15-21-10-6-9-20(2)11-12-21/h4-5,7-8H,3,6,9-15H2,1-2H3
InChIKey
PPLHNRHAAXCUQX-UHFFFAOYSA-N
Compound name
1-(2-ethoxyethyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

316.22632 Da
Monoisotopic Mass

1.6
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

No literature data available for this compound.

Patent stripe

patents stripe