CID 489654

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

Structural Information

Molecular Formula
C7H4N4O4S2
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(S2)SC(=O)N
InChI
InChI=1S/C7H4N4O4S2/c8-6(12)17-7-10-9-5(16-7)3-1-2-4(15-3)11(13)14/h1-2H,(H2,8,12)
InChIKey
DFFJPFOURFFEEP-UHFFFAOYSA-N
Compound name
S-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]] carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.9674 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.97468 152.6
[M+Na]+ 294.95662 162.3
[M-H]- 270.96012 158.9
[M+NH4]+ 290.00122 167.8
[M+K]+ 310.93056 155.5
[M+H-H2O]+ 254.96466 150.6
[M+HCOO]- 316.96560 169.1
[M+CH3COO]- 330.98125 186.1
[M+Na-2H]- 292.94207 155.6
[M]+ 271.96685 154.6
[M]- 271.96795 154.6
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.