CID 9557841

497823-54-8

Structural Information

Molecular Formula
C14H9ClFN5S
SMILES
C1=CC=NC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC=C3Cl)F
InChI
InChI=1S/C14H9ClFN5S/c15-10-4-3-5-11(16)9(10)8-18-21-13(19-20-14(21)22)12-6-1-2-7-17-12/h1-8H,(H,20,22)/b18-8+
InChIKey
YWKIIQFCTUNCQO-QGMBQPNBSA-N
Compound name
4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.02512 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.03240 171.8
[M+Na]+ 356.01434 184.7
[M-H]- 332.01784 176.4
[M+NH4]+ 351.05894 183.6
[M+K]+ 371.98828 175.3
[M+H-H2O]+ 316.02238 161.4
[M+HCOO]- 378.02332 183.7
[M+CH3COO]- 392.03897 182.7
[M+Na-2H]- 353.99979 172.8
[M]+ 333.02457 173.9
[M]- 333.02567 173.9
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.