CID 3009156

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

Structural Information

Molecular Formula
C15H17N7O2
SMILES
CC1=CC=C(C=C1)NC2=NNC(=N2)CCN3C=C(N=C3C)[N+](=O)[O-]
InChI
InChI=1S/C15H17N7O2/c1-10-3-5-12(6-4-10)17-15-18-13(19-20-15)7-8-21-9-14(22(23)24)16-11(21)2/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20)
InChIKey
LITCNOOMMPCJRJ-UHFFFAOYSA-N
Compound name
5-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.14438 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15166 171.9
[M+Na]+ 350.13360 179.9
[M-H]- 326.13710 176.3
[M+NH4]+ 345.17820 180.9
[M+K]+ 366.10754 170.2
[M+H-H2O]+ 310.14164 165.3
[M+HCOO]- 372.14258 194.0
[M+CH3COO]- 386.15823 203.0
[M+Na-2H]- 348.11905 177.6
[M]+ 327.14383 171.5
[M]- 327.14493 171.5
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.