CID 6859071

478254-67-0

Structural Information

Molecular Formula
C14H11ClN4S2
SMILES
CC1=C(SC=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H11ClN4S2/c1-9-5-6-21-12(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
BELITHLUNHNNNA-LZYBPNLTSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(3-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]+ 335.01863 173.7
[M+Na]+ 357.00057 188.4
[M-H]- 333.00407 182.1
[M+NH4]+ 352.04517 189.8
[M+K]+ 372.97451 179.4
[M+H-H2O]+ 317.00861 167.1
[M+HCOO]- 379.00955 185.3
[M+CH3COO]- 393.02520 186.2
[M+Na-2H]- 354.98602 171.4
[M]+ 334.01080 179.8
[M]- 334.01190 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.