CID 3071000

1-(2-(propargyloxy)ethyl)-2-(4-methyl-1-piperazinyl)benzimidazole fumarate (2:3)

Structural Information

Molecular Formula
C17H22N4O
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3N2CCOCC#C
InChI
InChI=1S/C17H22N4O/c1-3-13-22-14-12-21-16-7-5-4-6-15(16)18-17(21)20-10-8-19(2)9-11-20/h1,4-7H,8-14H2,2H3
InChIKey
HWAPLEOLHGTJGJ-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

298.17935 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.18663 166.6
[M+Na]+ 321.16857 175.9
[M-H]- 297.17207 165.0
[M+NH4]+ 316.21317 176.9
[M+K]+ 337.14251 168.1
[M+H-H2O]+ 281.17661 149.2
[M+HCOO]- 343.17755 176.7
[M+CH3COO]- 357.19320 174.2
[M+Na-2H]- 319.15402 167.7
[M]+ 298.17880 161.1
[M]- 298.17990 161.1
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