CID 676235

57600-04-1

Structural Information

Molecular Formula
C12H9N3S2
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CS3
InChI
InChI=1S/C12H9N3S2/c16-12-14-13-11(10-7-4-8-17-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,16)
InChIKey
SCZDETZAWGOQLX-UHFFFAOYSA-N
Compound name
4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

259.0238 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.03108 152.5
[M+Na]+ 282.01302 167.2
[M+NH4]+ 277.05762 161.5
[M+K]+ 297.98696 159.2
[M-H]- 258.01652 157.2
[M+Na-2H]- 279.99847 161.3
[M]+ 259.02325 156.9
[M]- 259.02435 156.9
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