CID 364212

Nsc629974

Structural Information

Molecular Formula
C14H8ClN5O3S
SMILES
C1C(=NN2C(=NN=C2S1)C3=CC=C(C=C3)Cl)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C14H8ClN5O3S/c15-9-3-1-8(2-4-9)13-16-17-14-19(13)18-10(7-24-14)11-5-6-12(23-11)20(21)22/h1-6H,7H2
InChIKey
FBOLUDBCPRWEIO-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-6-(5-nitrofuran-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

361.00363 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.01091 177.1
[M+Na]+ 383.99285 188.0
[M-H]- 359.99635 185.3
[M+NH4]+ 379.03745 188.0
[M+K]+ 399.96679 179.4
[M+H-H2O]+ 344.00089 173.0
[M+HCOO]- 406.00183 189.5
[M+CH3COO]- 420.01748 202.7
[M+Na-2H]- 381.97830 181.1
[M]+ 361.00308 181.6
[M]- 361.00418 181.6
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.