CID 5194122

539811-22-8

Structural Information

Molecular Formula
C15H12Cl2N4S
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)CNC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H12Cl2N4S/c16-12-7-6-10(8-13(12)17)18-9-14-19-20-15(22)21(14)11-4-2-1-3-5-11/h1-8,18H,9H2,(H,20,22)
InChIKey
XSPFUUGBCGSSHB-UHFFFAOYSA-N
Compound name
3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.01596 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02324 175.7
[M+Na]+ 373.00518 187.3
[M-H]- 349.00868 180.6
[M+NH4]+ 368.04978 187.9
[M+K]+ 388.97912 177.5
[M+H-H2O]+ 333.01322 167.4
[M+HCOO]- 395.01416 182.8
[M+CH3COO]- 409.02981 185.9
[M+Na-2H]- 370.99063 175.8
[M]+ 350.01541 178.6
[M]- 350.01651 178.6
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.