CID 3009152

3-[2-(4-nitroimidazol-1-yl)ethyl]-n-phenyl-1h-1,2,4-triazol-5-amine

Structural Information

Molecular Formula
C13H13N7O2
SMILES
C1=CC=C(C=C1)NC2=NNC(=N2)CCN3C=C(N=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H13N7O2/c21-20(22)12-8-19(9-14-12)7-6-11-16-13(18-17-11)15-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,15,16,17,18)
InChIKey
RBIRKJRHMROGFO-UHFFFAOYSA-N
Compound name
5-[2-(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

299.11307 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12035 160.5
[M+Na]+ 322.10229 167.5
[M-H]- 298.10579 164.3
[M+NH4]+ 317.14689 170.0
[M+K]+ 338.07623 158.4
[M+H-H2O]+ 282.11033 153.5
[M+HCOO]- 344.11127 183.3
[M+CH3COO]- 358.12692 195.0
[M+Na-2H]- 320.08774 168.7
[M]+ 299.11252 158.6
[M]- 299.11362 158.6
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.