CID 6859066

478254-98-7

Structural Information

Molecular Formula
C14H11ClN4OS
SMILES
CC1=CC=C(O1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H11ClN4OS/c1-9-5-6-12(20-9)8-16-19-13(17-18-14(19)21)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,18,21)/b16-8+
InChIKey
ZEMFQZVLHKAFSP-LZYBPNLTSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

318.0342 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04148 170.9
[M+Na]+ 341.02342 186.6
[M+NH4]+ 336.06802 178.5
[M+K]+ 356.99736 180.3
[M-H]- 317.02692 176.7
[M+Na-2H]- 339.00887 179.0
[M]+ 318.03365 175.5
[M]- 318.03475 175.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.