CID 5483561

10187-84-5

Structural Information

Molecular Formula
C7H7N5O3
SMILES
CNC1=NNC(=N1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C7H7N5O3/c1-8-7-9-6(10-11-7)4-2-3-5(15-4)12(13)14/h2-3H,1H3,(H2,8,9,10,11)
InChIKey
XKSGTCCXIBWORN-UHFFFAOYSA-N
Compound name
N-methyl-5-(5-nitrofuran-2-yl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.05489 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.06217 137.7
[M+Na]+ 232.04411 146.5
[M-H]- 208.04761 141.7
[M+NH4]+ 227.08871 152.8
[M+K]+ 248.01805 141.1
[M+H-H2O]+ 192.05215 134.0
[M+HCOO]- 254.05309 163.2
[M+CH3COO]- 268.06874 177.2
[M+Na-2H]- 230.02956 146.9
[M]+ 209.05434 137.3
[M]- 209.05544 137.3
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.