CID 846582

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

Structural Information

Molecular Formula
C9H8N2OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)O2
InChI
InChI=1S/C9H8N2OS/c1-6-3-2-4-7(5-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
InChIKey
ZWFUVAUYXCCMQQ-UHFFFAOYSA-N
Compound name
5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

192.03574 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.043016 137.2
[M+Na]+ 215.024958 148.7
[M-H]- 191.028464 142.0
[M+NH4]+ 210.069563 155.1
[M+K]+ 230.998898 145.1
[M+H-H2O]+ 175.033000 130.9
[M+HCOO]- 237.033941 154.7
[M+CH3COO]- 251.049591 151.2
[M+Na-2H]- 213.010406 140.7
[M]+ 192.03519142 139.0
[M]- 192.03628858 139.0
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