CID 6859384

478255-28-6

Structural Information

Molecular Formula
C14H11ClN4S2
SMILES
CC1=CC=C(S1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H11ClN4S2/c1-9-5-6-12(21-9)8-16-19-13(17-18-14(19)20)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,18,20)/b16-8+
InChIKey
NMFLBRISJSUGJU-LZYBPNLTSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.01135 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.018626 173.7
[M+Na]+ 357.000568 188.4
[M-H]- 333.004074 182.1
[M+NH4]+ 352.045173 189.8
[M+K]+ 372.974508 179.4
[M+H-H2O]+ 317.008610 167.1
[M+HCOO]- 379.009551 185.3
[M+CH3COO]- 393.025201 186.2
[M+Na-2H]- 354.986016 171.4
[M]+ 334.01080142 179.8
[M]- 334.01189858 179.8
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

No patent data available for this compound.