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]+ 317.23360 176.8
[M+Na]+ 339.21554 182.9
[M-H]- 315.21904 179.8
[M+NH4]+ 334.26014 188.1
[M+K]+ 355.18948 181.4
[M+H-H2O]+ 299.22358 165.0
[M+HCOO]- 361.22452 192.0
[M+CH3COO]- 375.24017 185.6
[M+Na-2H]- 337.20099 178.2
[M]+ 316.22577 175.4
[M]- 316.22687 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

No patent data available for this compound.