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

literature stripe

Patent stripe

patents stripe