CID 3060516

Brn 4518035

Structural Information

Molecular Formula
C9H8N4O4
SMILES
C1COCC2=NN=C(N21)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O4/c14-13(15)8-2-1-6(17-8)9-11-10-7-5-16-4-3-12(7)9/h1-2H,3-5H2
InChIKey
YJNCGANFSJXFPR-UHFFFAOYSA-N
Compound name
3-(5-nitrofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.05455 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06183 144.8
[M+Na]+ 259.04377 153.4
[M-H]- 235.04727 150.8
[M+NH4]+ 254.08837 159.2
[M+K]+ 275.01771 149.5
[M+H-H2O]+ 219.05181 141.5
[M+HCOO]- 281.05275 166.2
[M+CH3COO]- 295.06840 182.0
[M+Na-2H]- 257.02922 153.8
[M]+ 236.05400 145.7
[M]- 236.05510 145.7
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.