CID 3038626

41735-38-0

Structural Information

Molecular Formula
C11H11N5O5
SMILES
CC(=O)N(C1=NC(=NN1C)C2=CC=C(O2)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C11H11N5O5/c1-6(17)15(7(2)18)11-12-10(13-14(11)3)8-4-5-9(21-8)16(19)20/h4-5H,1-3H3
InChIKey
YFAORNOXWYYJHL-UHFFFAOYSA-N
Compound name
N-acetyl-N-[2-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]+ 294.08330 161.1
[M+Na]+ 316.06524 169.3
[M-H]- 292.06874 168.2
[M+NH4]+ 311.10984 174.1
[M+K]+ 332.03918 166.1
[M+H-H2O]+ 276.07328 157.2
[M+HCOO]- 338.07422 186.0
[M+CH3COO]- 352.08987 199.0
[M+Na-2H]- 314.05069 165.6
[M]+ 293.07547 165.3
[M]- 293.07657 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.