CID 2979665

477334-48-8

Structural Information

Molecular Formula
C12H7ClFN3S2
SMILES
C1=CSC(=C1)C2=NNC(=S)N2C3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C12H7ClFN3S2/c13-8-6-7(3-4-9(8)14)17-11(15-16-12(17)18)10-2-1-5-19-10/h1-6H,(H,16,18)
InChIKey
BTZJPEOEWKWBNV-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.9754 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.98268 161.4
[M+Na]+ 333.96462 177.1
[M-H]- 309.96812 167.5
[M+NH4]+ 329.00922 178.1
[M+K]+ 349.93856 168.3
[M+H-H2O]+ 293.97266 154.9
[M+HCOO]- 355.97360 170.2
[M+CH3COO]- 369.98925 174.2
[M+Na-2H]- 331.95007 158.4
[M]+ 310.97485 165.7
[M]- 310.97595 165.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.