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

literature stripe

Patent stripe

patents stripe