CID 3071000

1h-benzimidazole, 2-(4-methyl-1-piperazinyl)-1-(2-(2-propynyloxy)ethyl)-, (e)-2-butenedioate(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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.