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 172.2
[M+Na]+ 349.02852 186.3
[M-H]- 325.03202 179.6
[M+NH4]+ 344.07312 187.5
[M+K]+ 365.00246 178.7
[M+H-H2O]+ 309.03656 163.4
[M+HCOO]- 371.03750 185.6
[M+CH3COO]- 385.05315 184.5
[M+Na-2H]- 347.01397 173.4
[M]+ 326.03875 179.1
[M]- 326.03985 179.1
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.