CID 6859362

4-(benzylideneamino)-5-(3-chlorophenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C15H11ClN4S
SMILES
C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C15H11ClN4S/c16-13-8-4-7-12(9-13)14-18-19-15(21)20(14)17-10-11-5-2-1-3-6-11/h1-10H,(H,19,21)/b17-10+
InChIKey
DFMHMJKQFXHNSY-LICLKQGHSA-N
Compound name
4-[(E)-benzylideneamino]-3-(3-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 169.7
[M+Na]+ 337.02852 186.0
[M+NH4]+ 332.07312 178.1
[M+K]+ 353.00246 176.4
[M-H]- 313.03202 175.3
[M+Na-2H]- 335.01397 179.9
[M]+ 314.03875 174.4
[M]- 314.03985 174.4
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