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

5
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.