CID 489652

[5-(5-nitro(2-furyl))(1,3,4-thiadiazol-2-yl)]thiocarboxylic acid

Structural Information

Molecular Formula
C7H3N3O5S2
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(S2)SC(=O)O
InChI
InChI=1S/C7H3N3O5S2/c11-7(12)17-6-9-8-5(16-6)3-1-2-4(15-3)10(13)14/h1-2H,(H,11,12)
InChIKey
YTADCJNKIKBXEC-UHFFFAOYSA-N
Compound name
[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.95142 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.95870 152.8
[M+Na]+ 295.94064 162.7
[M-H]- 271.94414 158.3
[M+NH4]+ 290.98524 167.8
[M+K]+ 311.91458 156.3
[M+H-H2O]+ 255.94868 151.5
[M+HCOO]- 317.94962 167.9
[M+CH3COO]- 331.96527 181.6
[M+Na-2H]- 293.92609 155.7
[M]+ 272.95087 156.1
[M]- 272.95197 156.1
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

No patent data available for this compound.