CID 9570327

Nifursol

Structural Information

Molecular Formula
C12H7N5O9
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19)/b13-5+
InChIKey
XXUXXCZCUGIGPP-WLRTZDKTSA-N
Compound name
2-hydroxy-3,5-dinitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

331
Patents

365.02438 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.03166 179.1
[M+Na]+ 388.01360 219.2
[M-H]- 364.01710 215.7
[M+NH4]+ 383.05820 214.4
[M+K]+ 403.98754 168.3
[M+H-H2O]+ 348.02164 182.5
[M+HCOO]- 410.02258 226.3
[M+CH3COO]- 424.03823 200.3
[M+Na-2H]- 385.99905 189.1
[M]+ 365.02383 193.3
[M]- 365.02493 193.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe