CID 6859079

478254-16-9

Structural Information

Molecular Formula
C14H11ClN4OS
SMILES
CC1=CC=C(O1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C14H11ClN4OS/c1-9-6-7-10(20-9)8-16-19-13(17-18-14(19)21)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,18,21)/b16-8+
InChIKey
VLXWCASCVKMQMO-LZYBPNLTSA-N
Compound name
3-(2-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

0
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 172.2
[M+Na]+ 341.02342 186.1
[M-H]- 317.02692 181.1
[M+NH4]+ 336.06802 186.9
[M+K]+ 356.99736 179.5
[M+H-H2O]+ 301.03146 164.5
[M+HCOO]- 363.03240 188.2
[M+CH3COO]- 377.04805 185.1
[M+Na-2H]- 339.00887 172.0
[M]+ 318.03365 179.0
[M]- 318.03475 179.0
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.