CID 90352

Brn 1014985

Structural Information

Molecular Formula
C8H9N5O4
SMILES
CN1C(=NC(=N1)NCO)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C8H9N5O4/c1-12-7(10-8(11-12)9-4-14)5-2-3-6(17-5)13(15)16/h2-3,14H,4H2,1H3,(H,9,11)
InChIKey
OSJCVVZQMJBQDJ-UHFFFAOYSA-N
Compound name
[[1-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]amino]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.06546 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.072736 145.5
[M+Na]+ 262.054678 154.4
[M-H]- 238.058184 149.7
[M+NH4]+ 257.099283 159.5
[M+K]+ 278.028618 149.3
[M+H-H2O]+ 222.062720 141.8
[M+HCOO]- 284.063661 170.7
[M+CH3COO]- 298.079311 183.6
[M+Na-2H]- 260.040126 153.7
[M]+ 239.06491142 147.0
[M]- 239.06600858 147.0
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.