CID 135483990

959314-36-4

Structural Information

Molecular Formula
C11H10N4O5
SMILES
CCOC(=O)C1=NN(C(=O)N1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H10N4O5/c1-2-20-10(16)9-12-11(17)14(13-9)7-3-5-8(6-4-7)15(18)19/h3-6H,2H2,1H3,(H,12,13,17)
InChIKey
QECIUJJOADZZFS-UHFFFAOYSA-N
Compound name
ethyl 1-(4-nitrophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.06512 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07240 156.8
[M+Na]+ 301.05434 164.8
[M-H]- 277.05784 159.5
[M+NH4]+ 296.09894 168.8
[M+K]+ 317.02828 157.8
[M+H-H2O]+ 261.06238 152.5
[M+HCOO]- 323.06332 178.4
[M+CH3COO]- 337.07897 187.9
[M+Na-2H]- 299.03979 162.6
[M]+ 278.06457 156.7
[M]- 278.06567 156.7
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.