CID 6477289

Schembl2487170

Structural Information

Molecular Formula
C9H5N3O3S2
SMILES
C#CCSC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C9H5N3O3S2/c1-2-5-16-9-11-10-8(17-9)6-3-4-7(15-6)12(13)14/h1,3-4H,5H2
InChIKey
PZUWNBZRLLAPSL-UHFFFAOYSA-N
Compound name
2-(5-nitrofuran-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

266.97723 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.98451 164.6
[M+Na]+ 289.96645 177.2
[M-H]- 265.96995 169.0
[M+NH4]+ 285.01105 178.9
[M+K]+ 305.94039 170.3
[M+H-H2O]+ 249.97449 155.6
[M+HCOO]- 311.97543 175.2
[M+CH3COO]- 325.99108 192.9
[M+Na-2H]- 287.95190 165.0
[M]+ 266.97668 162.7
[M]- 266.97778 162.7
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.