CID 6414792

Dihydroxymethylfuratrizine

Structural Information

Molecular Formula
C11H11N5O5
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=C/C2=CN=C(N=N2)N(CO)CO
InChI
InChI=1S/C11H11N5O5/c17-6-15(7-18)11-12-5-8(13-14-11)1-2-9-3-4-10(21-9)16(19)20/h1-5,17-18H,6-7H2/b2-1+
InChIKey
RQWQIVXLPCFXCO-OWOJBTEDSA-N
Compound name
[hydroxymethyl-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

40
Patents

293.07602 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.083296 160.4
[M+Na]+ 316.065238 166.3
[M-H]- 292.068744 163.3
[M+NH4]+ 311.109843 169.8
[M+K]+ 332.039178 160.6
[M+H-H2O]+ 276.073280 155.2
[M+HCOO]- 338.074221 181.9
[M+CH3COO]- 352.089871 192.8
[M+Na-2H]- 314.050686 168.3
[M]+ 293.07547142 160.4
[M]- 293.07656858 160.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe