CID 6859375

160284-97-9

Structural Information

Molecular Formula
C15H11ClN4S
SMILES
C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C15H11ClN4S/c16-13-9-5-4-8-12(13)14-18-19-15(21)20(14)17-10-11-6-2-1-3-7-11/h1-10H,(H,19,21)/b17-10+
InChIKey
KTGCZUILKVUFLJ-LICLKQGHSA-N
Compound name
4-[(E)-benzylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

314.0393 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04658 170.0
[M+Na]+ 337.02852 181.6
[M-H]- 313.03202 176.8
[M+NH4]+ 332.07312 183.7
[M+K]+ 353.00246 172.8
[M+H-H2O]+ 297.03656 161.0
[M+HCOO]- 359.03750 184.1
[M+CH3COO]- 373.05315 181.5
[M+Na-2H]- 335.01397 171.9
[M]+ 314.03875 172.5
[M]- 314.03985 172.5
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

patents stripe