CID 3009158

N-(4-chlorophenyl)-3-[2-(2-methyl-4-nitro-imidazol-1-yl)ethyl]-1h-1,2,4-triazol-5-amine

Structural Information

Molecular Formula
C14H14ClN7O2
SMILES
CC1=NC(=CN1CCC2=NC(=NN2)NC3=CC=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H14ClN7O2/c1-9-16-13(22(23)24)8-21(9)7-6-12-18-14(20-19-12)17-11-4-2-10(15)3-5-11/h2-5,8H,6-7H2,1H3,(H2,17,18,19,20)
InChIKey
DRLCRXSYSFRKAJ-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-5-[2-(2-methyl-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

347.08975 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09703 175.4
[M+Na]+ 370.07897 183.9
[M-H]- 346.08247 179.2
[M+NH4]+ 365.12357 184.2
[M+K]+ 386.05291 173.3
[M+H-H2O]+ 330.08701 168.7
[M+HCOO]- 392.08795 192.8
[M+CH3COO]- 406.10360 203.7
[M+Na-2H]- 368.06442 180.7
[M]+ 347.08920 176.3
[M]- 347.09030 176.3
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.