CID 135453285

5-(1h-pyrrol-2-yl)-1,3,4-oxadiazole-2-thiol

Structural Information

Molecular Formula
C6H5N3OS
SMILES
C1=CNC(=C1)C2=NNC(=S)O2
InChI
InChI=1S/C6H5N3OS/c11-6-9-8-5(10-6)4-2-1-3-7-4/h1-3,7H,(H,9,11)
InChIKey
LPUDVYUQYFEDPY-UHFFFAOYSA-N
Compound name
5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

167.01534 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.022616 129.3
[M+Na]+ 190.004558 141.9
[M-H]- 166.008064 132.1
[M+NH4]+ 185.049163 147.8
[M+K]+ 205.978498 138.5
[M+H-H2O]+ 150.012600 123.3
[M+HCOO]- 212.013541 147.3
[M+CH3COO]- 226.029191 143.5
[M+Na-2H]- 187.990006 132.3
[M]+ 167.01479142 130.7
[M]- 167.01588858 130.7
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