CID 25034

10187-80-1

Structural Information

Molecular Formula
C9H9N5O4
SMILES
CC(=O)NC1=NN=C(N1C)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C9H9N5O4/c1-5(15)10-9-12-11-8(13(9)2)6-3-4-7(18-6)14(16)17/h3-4H,1-2H3,(H,10,12,15)
InChIKey
MHCLDMWJSYEXLB-UHFFFAOYSA-N
Compound name
N-[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.06546 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07274 150.2
[M+Na]+ 274.05468 159.3
[M-H]- 250.05818 155.9
[M+NH4]+ 269.09928 164.5
[M+K]+ 290.02862 154.7
[M+H-H2O]+ 234.06272 146.4
[M+HCOO]- 296.06366 175.9
[M+CH3COO]- 310.07931 188.3
[M+Na-2H]- 272.04013 157.2
[M]+ 251.06491 152.6
[M]- 251.06601 152.6
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

patents stripe