CID 116362

64039-46-9

Structural Information

Molecular Formula
C8H10N5O3
SMILES
CN1C(=N)[N+](=CN1C2=CC=C(O2)[N+](=O)[O-])C
InChI
InChI=1S/C8H10N5O3/c1-10-5-12(11(2)8(10)9)6-3-4-7(16-6)13(14)15/h3-5,9H,1-2H3/q+1
InChIKey
NQIYBYHQQTWWHA-UHFFFAOYSA-N
Compound name
2,4-dimethyl-1-(5-nitrofuran-2-yl)-1,2,4-triazol-4-ium-3-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.07837 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.08565 145.2
[M+Na]+ 247.06759 155.7
[M-H]- 223.07109 151.2
[M+NH4]+ 242.11219 160.4
[M+K]+ 263.04153 144.6
[M+H-H2O]+ 207.07563 144.4
[M+HCOO]- 269.07657 171.0
[M+CH3COO]- 283.09222 178.1
[M+Na-2H]- 245.05304 155.4
[M]+ 224.07782 145.3
[M]- 224.07892 145.3
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.