CID 683639

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

Structural Information

Molecular Formula
C9H8N2O2S
SMILES
COC1=CC=C(C=C1)C2=NNC(=S)O2
InChI
InChI=1S/C9H8N2O2S/c1-12-7-4-2-6(3-5-7)8-10-11-9(14)13-8/h2-5H,1H3,(H,11,14)
InChIKey
UGHZJAXROLHKEH-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

72
Patents

208.03065 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.037926 140.6
[M+Na]+ 231.019868 151.9
[M-H]- 207.023374 145.4
[M+NH4]+ 226.064473 157.7
[M+K]+ 246.993808 148.7
[M+H-H2O]+ 191.027910 134.1
[M+HCOO]- 253.028851 158.3
[M+CH3COO]- 267.044501 154.4
[M+Na-2H]- 229.005316 144.1
[M]+ 208.03010142 143.8
[M]- 208.03119858 143.8
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