CID 3271822

3-phenyl-1,2,4-oxadiazole-5-thiol

Structural Information

Molecular Formula
C8H6N2OS
SMILES
C1=CC=C(C=C1)C2=NC(=S)ON2
InChI
InChI=1S/C8H6N2OS/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,12)
InChIKey
KLUJJBZDBBYZEJ-UHFFFAOYSA-N
Compound name
3-phenyl-2H-1,2,4-oxadiazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

178.02008 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.027356 132.6
[M+Na]+ 201.009298 143.7
[M-H]- 177.012804 137.2
[M+NH4]+ 196.053903 150.8
[M+K]+ 216.983238 140.3
[M+H-H2O]+ 161.017340 126.2
[M+HCOO]- 223.018281 150.5
[M+CH3COO]- 237.033931 146.7
[M+Na-2H]- 198.994746 137.3
[M]+ 178.01953142 133.7
[M]- 178.02062858 133.7
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

patents stripe