CID 865811

482645-52-3

Structural Information

Molecular Formula
C15H13FN4S
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)CNC3=CC=C(C=C3)F
InChI
InChI=1S/C15H13FN4S/c16-11-6-8-12(9-7-11)17-10-14-18-19-15(21)20(14)13-4-2-1-3-5-13/h1-9,17H,10H2,(H,19,21)
InChIKey
NLOQHONDBQURJZ-UHFFFAOYSA-N
Compound name
3-[(4-fluoroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

300.0845 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09178 165.4
[M+Na]+ 323.07372 179.1
[M+NH4]+ 318.11832 172.6
[M+K]+ 339.04766 171.2
[M-H]- 299.07722 169.1
[M+Na-2H]- 321.05917 174.4
[M]+ 300.08395 168.7
[M]- 300.08505 168.7
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

patents stripe