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 172.7
[M+Na]+ 343.09878 184.5
[M-H]- 319.10228 179.7
[M+NH4]+ 338.14338 187.1
[M+K]+ 359.07272 177.7
[M+H-H2O]+ 303.10682 163.4
[M+HCOO]- 365.10776 190.3
[M+CH3COO]- 379.12341 184.4
[M+Na-2H]- 341.08423 174.3
[M]+ 320.10901 177.9
[M]- 320.11011 177.9
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.