CID 6859227

578734-03-9

Structural Information

Molecular Formula
C14H11FN4OS
SMILES
CC1=CC=C(O1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F
InChI
InChI=1S/C14H11FN4OS/c1-9-6-7-10(20-9)8-16-19-13(17-18-14(19)21)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,18,21)/b16-8+
InChIKey
YXSAGXCHNUASIJ-LZYBPNLTSA-N
Compound name
3-(2-fluorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.06375 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07103 167.3
[M+Na]+ 325.05297 181.0
[M+NH4]+ 320.09757 173.7
[M+K]+ 341.02691 175.9
[M-H]- 301.05647 171.4
[M+Na-2H]- 323.03842 174.5
[M]+ 302.06320 170.7
[M]- 302.06430 170.7
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.