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 152.8
[M+Na]+ 282.01302 166.8
[M-H]- 258.01652 159.7
[M+NH4]+ 277.05762 170.3
[M+K]+ 297.98696 159.6
[M+H-H2O]+ 242.02106 146.6
[M+HCOO]- 304.02200 167.5
[M+CH3COO]- 318.03765 166.1
[M+Na-2H]- 279.99847 152.1
[M]+ 259.02325 155.6
[M]- 259.02435 155.6
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