CID 3060513

Brn 4492819

Structural Information

Molecular Formula
C9H8N4O3
SMILES
C1CC2=NN=C(N2C1)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O3/c14-13(15)8-4-3-6(16-8)9-11-10-7-2-1-5-12(7)9/h3-4H,1-2,5H2
InChIKey
NULGNYCXFOPXNE-UHFFFAOYSA-N
Compound name
3-(5-nitrofuran-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.05965 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06693 142.9
[M+Na]+ 243.04887 152.1
[M-H]- 219.05237 149.1
[M+NH4]+ 238.09347 161.1
[M+K]+ 259.02281 147.8
[M+H-H2O]+ 203.05691 140.1
[M+HCOO]- 265.05785 167.3
[M+CH3COO]- 279.07350 179.9
[M+Na-2H]- 241.03432 149.7
[M]+ 220.05910 144.1
[M]- 220.06020 144.1
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.