CID 695679

Tioxazafen

Structural Information

Molecular Formula
C12H8N2OS
SMILES
C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CS3
InChI
InChI=1S/C12H8N2OS/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-16-10/h1-8H
InChIKey
IHNSIFFSNUQGQN-UHFFFAOYSA-N
Compound name
3-phenyl-5-thiophen-2-yl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

4784
Patents

228.03574 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04302 145.3
[M+Na]+ 251.02496 157.6
[M-H]- 227.02846 155.2
[M+NH4]+ 246.06956 163.9
[M+K]+ 266.99890 154.7
[M+H-H2O]+ 211.03300 138.5
[M+HCOO]- 273.03394 167.2
[M+CH3COO]- 287.04959 160.3
[M+Na-2H]- 249.01041 148.8
[M]+ 228.03519 150.3
[M]- 228.03629 150.3
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