CID 6889025

3-(((3-(2-fluorophenyl)-5-mercapto-4h-1,2,4-triazol-4-yl)imino)methyl)phenol

Structural Information

Molecular Formula
C15H11FN4OS
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CC(=CC=C3)O)F
InChI
InChI=1S/C15H11FN4OS/c16-13-7-2-1-6-12(13)14-18-19-15(22)20(14)17-9-10-4-3-5-11(21)8-10/h1-9,21H,(H,19,22)/b17-9+
InChIKey
YKGPCOXUNKYVDT-RQZCQDPDSA-N
Compound name
3-(2-fluorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06375 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07103 169.7
[M+Na]+ 337.05297 183.3
[M+NH4]+ 332.09757 176.0
[M+K]+ 353.02691 175.9
[M-H]- 313.05647 172.7
[M+Na-2H]- 335.03842 177.8
[M]+ 314.06320 172.8
[M]- 314.06430 172.8
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.