CID 135570484

1600-61-9

Structural Information

Molecular Formula
C7H6N4O4
SMILES
CN1C(=O)NC(=N1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C7H6N4O4/c1-10-7(12)8-6(9-10)4-2-3-5(15-4)11(13)14/h2-3H,1H3,(H,8,9,12)
InChIKey
VPGANWWUEZSJQK-UHFFFAOYSA-N
Compound name
2-methyl-5-(5-nitrofuran-2-yl)-4H-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.03891 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.04619 137.8
[M+Na]+ 233.02813 148.6
[M-H]- 209.03163 142.2
[M+NH4]+ 228.07273 153.5
[M+K]+ 249.00207 143.2
[M+H-H2O]+ 193.03617 135.0
[M+HCOO]- 255.03711 162.6
[M+CH3COO]- 269.05276 174.8
[M+Na-2H]- 231.01358 145.7
[M]+ 210.03836 139.2
[M]- 210.03946 139.2
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.