CID 3009153

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

Structural Information

Molecular Formula
C14H15N7O2
SMILES
CC1=NC(=CN1CCC2=NC(=NN2)NC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H15N7O2/c1-10-15-13(21(22)23)9-20(10)8-7-12-17-14(19-18-12)16-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,16,17,18,19)
InChIKey
CKBKDVSHGJGREF-UHFFFAOYSA-N
Compound name
5-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-N-phenyl-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.12872 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13600 166.2
[M+Na]+ 336.11794 173.7
[M-H]- 312.12144 170.4
[M+NH4]+ 331.16254 175.5
[M+K]+ 352.09188 164.3
[M+H-H2O]+ 296.12598 159.5
[M+HCOO]- 358.12692 188.7
[M+CH3COO]- 372.14257 199.0
[M+Na-2H]- 334.10339 173.2
[M]+ 313.12817 165.1
[M]- 313.12927 165.1
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.