CID 13452887

93073-31-5

Structural Information

Molecular Formula
C18H16N4S
SMILES
C1=CC=C(C=C1)CCC2=NN=C3N2N=C(S3)CC4=CC=CC=C4
InChI
InChI=1S/C18H16N4S/c1-3-7-14(8-4-1)11-12-16-19-20-18-22(16)21-17(23-18)13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKey
LPKWCGTVFANIEZ-UHFFFAOYSA-N
Compound name
6-benzyl-3-(2-phenylethyl)-[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

320.10956 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11684 171.5
[M+Na]+ 343.09878 188.0
[M+NH4]+ 338.14338 180.4
[M+K]+ 359.07272 180.3
[M-H]- 319.10228 176.9
[M+Na-2H]- 341.08423 181.8
[M]+ 320.10901 176.1
[M]- 320.11011 176.1
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.