CID 364211

Nsc629973

Structural Information

Molecular Formula
C14H9N5O3S
SMILES
C1C(=NN2C(=NN=C2S1)C3=CC=CC=C3)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C14H9N5O3S/c20-19(21)12-7-6-11(22-12)10-8-23-14-16-15-13(18(14)17-10)9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
SCQCPMKKTIXRFD-UHFFFAOYSA-N
Compound name
6-(5-nitrofuran-2-yl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.0426 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04988 168.1
[M+Na]+ 350.03182 178.2
[M-H]- 326.03532 176.5
[M+NH4]+ 345.07642 179.6
[M+K]+ 366.00576 170.5
[M+H-H2O]+ 310.03986 163.8
[M+HCOO]- 372.04080 185.6
[M+CH3COO]- 386.05645 198.0
[M+Na-2H]- 348.01727 173.7
[M]+ 327.04205 170.4
[M]- 327.04315 170.4
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.