CID 3009157

(4-chloro-phenyl)-{5-[2-(4-nitro-imidazol-1-yl)-ethyl]-2h-[1,2,4]triazol-3-yl}-amine

Structural Information

Molecular Formula
C13H12ClN7O2
SMILES
C1=CC(=CC=C1NC2=NNC(=N2)CCN3C=C(N=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H12ClN7O2/c14-9-1-3-10(4-2-9)16-13-17-11(18-19-13)5-6-20-7-12(15-8-20)21(22)23/h1-4,7-8H,5-6H2,(H2,16,17,18,19)
InChIKey
NBSBVZHGYULUQK-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-5-[2-(4-nitroimidazol-1-yl)ethyl]-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.0741 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08138 169.7
[M+Na]+ 356.06332 177.7
[M-H]- 332.06682 173.2
[M+NH4]+ 351.10792 178.7
[M+K]+ 372.03726 167.4
[M+H-H2O]+ 316.07136 162.8
[M+HCOO]- 378.07230 187.4
[M+CH3COO]- 392.08795 199.7
[M+Na-2H]- 354.04877 176.2
[M]+ 333.07355 169.8
[M]- 333.07465 169.8
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

No patent data available for this compound.