CID 6889662

587005-39-8

Structural Information

Molecular Formula
C13H9FN4OS
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CC=CO3)F
InChI
InChI=1S/C13H9FN4OS/c14-11-6-2-1-5-10(11)12-16-17-13(20)18(12)15-8-9-4-3-7-19-9/h1-8H,(H,17,20)/b15-8+
InChIKey
SZSAYUAWHIKKHR-OVCLIPMQSA-N
Compound name
3-(2-fluorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.0481 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05538 160.4
[M+Na]+ 311.03732 173.5
[M-H]- 287.04082 168.0
[M+NH4]+ 306.08192 175.2
[M+K]+ 327.01126 168.1
[M+H-H2O]+ 271.04536 151.7
[M+HCOO]- 333.04630 180.7
[M+CH3COO]- 347.06195 173.6
[M+Na-2H]- 309.02277 161.8
[M]+ 288.04755 163.9
[M]- 288.04865 163.9
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.