CID 6889795

587008-49-9

Structural Information

Molecular Formula
C17H12ClFN4S
SMILES
C1=CC=C(C=C1)/C=C(/C=N/N2C(=NNC2=S)C3=CC=CC=C3F)\Cl
InChI
InChI=1S/C17H12ClFN4S/c18-13(10-12-6-2-1-3-7-12)11-20-23-16(21-22-17(23)24)14-8-4-5-9-15(14)19/h1-11H,(H,22,24)/b13-10-,20-11+
InChIKey
OPZHJBQNHWQVKH-ULCUFOFXSA-N
Compound name
4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.04553 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.05281 180.1
[M+Na]+ 381.03475 190.7
[M-H]- 357.03825 185.3
[M+NH4]+ 376.07935 191.8
[M+K]+ 397.00869 180.9
[M+H-H2O]+ 341.04279 169.9
[M+HCOO]- 403.04373 191.6
[M+CH3COO]- 417.05938 190.1
[M+Na-2H]- 379.02020 179.5
[M]+ 358.04498 181.1
[M]- 358.04608 181.1
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.