CID 736579

5-(4-chlorophenyl)-1,3,4-oxadiazole-2-thiol

Structural Information

Molecular Formula
C8H5ClN2OS
SMILES
C1=CC(=CC=C1C2=NNC(=S)O2)Cl
InChI
InChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
InChIKey
MUFWSGAENICYQA-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

60
Patents

211.98111 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.98839 139.4
[M+Na]+ 234.97033 151.8
[M-H]- 210.97383 144.1
[M+NH4]+ 230.01493 157.2
[M+K]+ 250.94427 146.8
[M+H-H2O]+ 194.97837 133.6
[M+HCOO]- 256.97931 152.4
[M+CH3COO]- 270.99496 153.2
[M+Na-2H]- 232.95578 142.7
[M]+ 211.98056 142.5
[M]- 211.98166 142.5
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