CID 165360348

Dtxsid601337937

Structural Information

Molecular Formula
C17H16ClN3O2
SMILES
CC(CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=CC=C3)Cl
InChI
InChI=1S/C17H16ClN3O2/c1-12(18)11-20-16-8-7-14(21(22)23)10-15(16)19-17(20)9-13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3
InChIKey
QPTDFPXUTRROQZ-UHFFFAOYSA-N
Compound name
2-benzyl-1-(2-chloropropyl)-5-nitrobenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0931 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.100376 176.3
[M+Na]+ 352.082318 184.5
[M-H]- 328.085824 181.4
[M+NH4]+ 347.126923 190.1
[M+K]+ 368.056258 174.5
[M+H-H2O]+ 312.090360 172.0
[M+HCOO]- 374.091301 194.0
[M+CH3COO]- 388.106951 203.0
[M+Na-2H]- 350.067766 181.5
[M]+ 329.09255142 179.5
[M]- 329.09364858 179.5
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.