CID 3038637

41735-57-3

Structural Information

Molecular Formula
C8H8N4O4
SMILES
CN1C(=NN=C1OC)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O4/c1-11-7(9-10-8(11)15-2)5-3-4-6(16-5)12(13)14/h3-4H,1-2H3
InChIKey
KKLWAASLUXMNAA-UHFFFAOYSA-N
Compound name
3-methoxy-4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.05455 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.061826 142.6
[M+Na]+ 247.043768 153.2
[M-H]- 223.047274 148.1
[M+NH4]+ 242.088373 158.5
[M+K]+ 263.017708 149.0
[M+H-H2O]+ 207.051810 139.3
[M+HCOO]- 269.052751 168.4
[M+CH3COO]- 283.068401 181.4
[M+Na-2H]- 245.029216 150.4
[M]+ 224.05400142 146.8
[M]- 224.05509858 146.8
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.