CID 13452882

Brn 4546801

Structural Information

Molecular Formula
C16H10Cl2N4S
SMILES
C1=CC(=CC=C1CC2=NN=C3N2N=C(S3)C4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C16H10Cl2N4S/c17-12-5-1-10(2-6-12)9-14-19-20-16-22(14)21-15(23-16)11-3-7-13(18)8-4-11/h1-8H,9H2
InChIKey
XMUQDBNCSNSQSC-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.00034 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.00762 178.8
[M+Na]+ 382.98956 197.5
[M+NH4]+ 378.03416 188.2
[M+K]+ 398.96350 188.7
[M-H]- 358.99306 184.1
[M+Na-2H]- 380.97501 188.5
[M]+ 359.99979 184.3
[M]- 360.00089 184.3
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.