CID 90219

Brn 1018773

Structural Information

Molecular Formula
C8H9N5O4
SMILES
CN1C(=NN=C1NCO)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C8H9N5O4/c1-12-7(10-11-8(12)9-4-14)5-2-3-6(17-5)13(15)16/h2-3,14H,4H2,1H3,(H,9,11)
InChIKey
KLSJGJFSWDJEOE-UHFFFAOYSA-N
Compound name
[[4-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

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.07274 145.5
[M+Na]+ 262.05468 154.4
[M-H]- 238.05818 149.7
[M+NH4]+ 257.09928 159.5
[M+K]+ 278.02862 149.3
[M+H-H2O]+ 222.06272 141.8
[M+HCOO]- 284.06366 170.7
[M+CH3COO]- 298.07931 183.6
[M+Na-2H]- 260.04013 153.7
[M]+ 239.06491 147.0
[M]- 239.06601 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

patents stripe