CID 9553284

478254-13-6

Structural Information

Molecular Formula
C17H12Cl2N4S
SMILES
C1=CC=C(C=C1)/C=C(/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl)\Cl
InChI
InChI=1S/C17H12Cl2N4S/c18-13(10-12-6-2-1-3-7-12)11-20-23-16(21-22-17(23)24)14-8-4-5-9-15(14)19/h1-11H,(H,22,24)/b13-10-,20-11+
InChIKey
NTVNUMCYFHRWSA-ULCUFOFXSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.01596 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02324 184.3
[M+Na]+ 397.00518 195.0
[M-H]- 373.00868 190.1
[M+NH4]+ 392.04978 195.9
[M+K]+ 412.97912 185.0
[M+H-H2O]+ 357.01322 175.3
[M+HCOO]- 419.01416 191.6
[M+CH3COO]- 433.02981 193.9
[M+Na-2H]- 394.99063 183.4
[M]+ 374.01541 187.2
[M]- 374.01651 187.2
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.