CID 931737

618879-81-5

Structural Information

Molecular Formula
C16H14FN3S2
SMILES
C=CCN1C(=NN=C1SCC2=CC(=CC=C2)F)C3=CC=CS3
InChI
InChI=1S/C16H14FN3S2/c1-2-8-20-15(14-7-4-9-21-14)18-19-16(20)22-11-12-5-3-6-13(17)10-12/h2-7,9-10H,1,8,11H2
InChIKey
FZMVMKOYSUSHRA-UHFFFAOYSA-N
Compound name
3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0613 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06858 170.8
[M+Na]+ 354.05052 184.1
[M-H]- 330.05402 177.3
[M+NH4]+ 349.09512 186.3
[M+K]+ 370.02446 176.4
[M+H-H2O]+ 314.05856 162.7
[M+HCOO]- 376.05950 184.6
[M+CH3COO]- 390.07515 182.9
[M+Na-2H]- 352.03597 167.5
[M]+ 331.06075 176.1
[M]- 331.06185 176.1
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.