CID 3038629

41735-44-8

Structural Information

Molecular Formula
C11H11N5O5
SMILES
CC(=O)N(C1=NN(C(=N1)C2=CC=C(O2)[N+](=O)[O-])C)C(=O)C
InChI
InChI=1S/C11H11N5O5/c1-6(17)15(7(2)18)11-12-10(14(3)13-11)8-4-5-9(21-8)16(19)20/h4-5H,1-3H3
InChIKey
UTXSZNDJMCSBAH-UHFFFAOYSA-N
Compound name
N-acetyl-N-[1-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

293.07602 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.083296 161.1
[M+Na]+ 316.065238 169.3
[M-H]- 292.068744 168.2
[M+NH4]+ 311.109843 174.1
[M+K]+ 332.039178 166.1
[M+H-H2O]+ 276.073280 157.2
[M+HCOO]- 338.074221 186.0
[M+CH3COO]- 352.089871 199.0
[M+Na-2H]- 314.050686 165.6
[M]+ 293.07547142 165.3
[M]- 293.07656858 165.3
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.