CID 850599

93073-21-3

Structural Information

Molecular Formula
C16H11ClN4S
SMILES
C1=CC=C(C=C1)CC2=NN=C3N2N=C(S3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H11ClN4S/c17-13-8-6-12(7-9-13)15-20-21-14(18-19-16(21)22-15)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
VUQFRKFPNCGJCT-UHFFFAOYSA-N
Compound name
3-benzyl-6-(4-chlorophenyl)-[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

326.0393 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.04658 170.6
[M+Na]+ 349.02852 188.7
[M+NH4]+ 344.07312 180.1
[M+K]+ 365.00246 180.5
[M-H]- 325.03202 176.2
[M+Na-2H]- 347.01397 181.0
[M]+ 326.03875 175.8
[M]- 326.03985 175.8
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.