CID 135483989

412314-66-0

Structural Information

Molecular Formula
C10H8N4O5
SMILES
COC(=O)C1=NN(C(=O)N1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H8N4O5/c1-19-9(15)8-11-10(16)13(12-8)6-2-4-7(5-3-6)14(17)18/h2-5H,1H3,(H,11,12,16)
InChIKey
YPMBLBFIKZJWNS-UHFFFAOYSA-N
Compound name
methyl 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

264.04947 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.05675 152.1
[M+Na]+ 287.03869 160.6
[M-H]- 263.04219 155.0
[M+NH4]+ 282.08329 164.7
[M+K]+ 303.01263 153.8
[M+H-H2O]+ 247.04673 148.0
[M+HCOO]- 309.04767 174.1
[M+CH3COO]- 323.06332 184.9
[M+Na-2H]- 285.02414 158.5
[M]+ 264.04892 151.7
[M]- 264.05002 151.7
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.