CID 6859180

573950-33-1

Structural Information

Molecular Formula
C15H11FN4S
SMILES
C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F
InChI
InChI=1S/C15H11FN4S/c16-13-9-5-4-8-12(13)14-18-19-15(21)20(14)17-10-11-6-2-1-3-7-11/h1-10H,(H,19,21)/b17-10+
InChIKey
VAZKCLAFKYKTIY-LICLKQGHSA-N
Compound name
4-[(E)-benzylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

298.06885 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07613 165.1
[M+Na]+ 321.05807 176.2
[M-H]- 297.06157 170.7
[M+NH4]+ 316.10267 178.6
[M+K]+ 337.03201 168.1
[M+H-H2O]+ 281.06611 154.9
[M+HCOO]- 343.06705 182.9
[M+CH3COO]- 357.08270 176.5
[M+Na-2H]- 319.04352 167.0
[M]+ 298.06830 164.8
[M]- 298.06940 164.8
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

patents stripe