CID 3038624

Brn 1153672

Structural Information

Molecular Formula
C8H8N6O4
SMILES
CCN(C1=NNC(=N1)C2=CC=C(O2)[N+](=O)[O-])N=O
InChI
InChI=1S/C8H8N6O4/c1-2-13(12-15)8-9-7(10-11-8)5-3-4-6(18-5)14(16)17/h3-4H,2H2,1H3,(H,9,10,11)
InChIKey
INWNIQQGCWZJGD-UHFFFAOYSA-N
Compound name
N-ethyl-N-[5-(5-nitrofuran-2-yl)-1H-1,2,4-triazol-3-yl]nitrous amide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.0607 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06798 147.5
[M+Na]+ 275.04992 155.3
[M-H]- 251.05342 154.1
[M+NH4]+ 270.09452 161.5
[M+K]+ 291.02386 151.8
[M+H-H2O]+ 235.05796 142.7
[M+HCOO]- 297.05890 175.8
[M+CH3COO]- 311.07455 192.3
[M+Na-2H]- 273.03537 156.8
[M]+ 252.06015 150.1
[M]- 252.06125 150.1
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.