CID 212277

5-phenyl-1,3,4-thiadiazol-2(3h)-one

Structural Information

Molecular Formula
C8H6N2OS
SMILES
C1=CC=C(C=C1)C2=NNC(=O)S2
InChI
InChI=1S/C8H6N2OS/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
InChIKey
WOQMZUMEAUMDOO-UHFFFAOYSA-N
Compound name
5-phenyl-3H-1,3,4-thiadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
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 133.1
[M+Na]+ 201.009298 143.9
[M-H]- 177.012804 137.0
[M+NH4]+ 196.053903 152.4
[M+K]+ 216.983238 139.6
[M+H-H2O]+ 161.017340 126.5
[M+HCOO]- 223.018281 151.7
[M+CH3COO]- 237.033931 147.0
[M+Na-2H]- 198.994746 137.1
[M]+ 178.01953142 133.6
[M]- 178.02062858 133.6
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