CID 508383

Chembl110902

Structural Information

Molecular Formula
C19H18Cl2N4O2
SMILES
C1CNCCC1C2=NC3=CC(=C(C=C3N2CC4=CC=C(C=C4)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C19H18Cl2N4O2/c20-15-9-17-18(10-16(15)21)24(19(23-17)13-5-7-22-8-6-13)11-12-1-3-14(4-2-12)25(26)27/h1-4,9-10,13,22H,5-8,11H2
InChIKey
WFUOVHQCFNMJNL-UHFFFAOYSA-N
Compound name
5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-piperidin-4-ylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

404.0807 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.08798 193.9
[M+Na]+ 427.06992 200.5
[M-H]- 403.07342 197.7
[M+NH4]+ 422.11452 202.5
[M+K]+ 443.04386 188.3
[M+H-H2O]+ 387.07796 187.8
[M+HCOO]- 449.07890 200.6
[M+CH3COO]- 463.09455 211.9
[M+Na-2H]- 425.05537 195.8
[M]+ 404.08015 192.2
[M]- 404.08125 192.2
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.