CID 3070998

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

Structural Information

Molecular Formula
C18H24N4O
SMILES
CN1CCCN(CC1)C2=NC3=CC=CC=C3N2CCOCC#C
InChI
InChI=1S/C18H24N4O/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/h1,4-5,7-8H,6,9-15H2,2H3
InChIKey
BZCFHXGGWYZWHL-UHFFFAOYSA-N
Compound name
2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

312.195 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.20228 168.1
[M+Na]+ 335.18422 176.1
[M-H]- 311.18772 167.9
[M+NH4]+ 330.22882 177.3
[M+K]+ 351.15816 171.8
[M+H-H2O]+ 295.19226 150.4
[M+HCOO]- 357.19320 177.9
[M+CH3COO]- 371.20885 175.2
[M+Na-2H]- 333.16967 168.6
[M]+ 312.19445 160.5
[M]- 312.19555 160.5
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