CID 3038623

Brn 1150884

Structural Information

Molecular Formula
C7H6N6O4
SMILES
CN(C1=NNC(=N1)C2=CC=C(O2)[N+](=O)[O-])N=O
InChI
InChI=1S/C7H6N6O4/c1-12(11-14)7-8-6(9-10-7)4-2-3-5(17-4)13(15)16/h2-3H,1H3,(H,8,9,10)
InChIKey
NDFVNCVUUGNYJJ-UHFFFAOYSA-N
Compound name
N-methyl-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

238.04506 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.05234 142.8
[M+Na]+ 261.03428 151.1
[M-H]- 237.03778 149.6
[M+NH4]+ 256.07888 157.3
[M+K]+ 277.00822 147.8
[M+H-H2O]+ 221.04232 138.1
[M+HCOO]- 283.04326 171.5
[M+CH3COO]- 297.05891 189.4
[M+Na-2H]- 259.01973 152.6
[M]+ 238.04451 145.1
[M]- 238.04561 145.1
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.