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]+ 252.072736 150.2
[M+Na]+ 274.054678 159.3
[M-H]- 250.058184 155.9
[M+NH4]+ 269.099283 164.5
[M+K]+ 290.028618 154.7
[M+H-H2O]+ 234.062720 146.4
[M+HCOO]- 296.063661 175.9
[M+CH3COO]- 310.079311 188.3
[M+Na-2H]- 272.040126 157.2
[M]+ 251.06491142 152.6
[M]- 251.06600858 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