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 164.6
[M+Na]+ 323.07372 174.9
[M-H]- 299.07722 168.9
[M+NH4]+ 318.11832 177.4
[M+K]+ 339.04766 166.6
[M+H-H2O]+ 283.08176 154.7
[M+HCOO]- 345.08270 180.8
[M+CH3COO]- 359.09835 175.4
[M+Na-2H]- 321.05917 166.4
[M]+ 300.08395 163.3
[M]- 300.08505 163.3
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