CID 28789

1-(2-diethylaminoethyl)-5-nitro-2-piperidinoethylbenzimidazole hydrochloride

Structural Information

Molecular Formula
C20H31N5O2
SMILES
CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCCC3
InChI
InChI=1S/C20H31N5O2/c1-3-22(4-2)14-15-24-19-9-8-17(25(26)27)16-18(19)21-20(24)10-13-23-11-6-5-7-12-23/h8-9,16H,3-7,10-15H2,1-2H3
InChIKey
RXRHMMNSEPUDCP-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[5-nitro-2-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.24777 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.25505 191.9
[M+Na]+ 396.23699 194.7
[M-H]- 372.24049 195.7
[M+NH4]+ 391.28159 201.8
[M+K]+ 412.21093 186.6
[M+H-H2O]+ 356.24503 185.0
[M+HCOO]- 418.24597 210.2
[M+CH3COO]- 432.26162 219.4
[M+Na-2H]- 394.22244 195.0
[M]+ 373.24722 191.1
[M]- 373.24832 191.1
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.