CID 13452886

Brn 4546787

Structural Information

Molecular Formula
C17H13ClN4S
SMILES
C1=CC=C(C=C1)CCC2=NN=C3N2N=C(S3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H13ClN4S/c18-14-9-7-13(8-10-14)16-21-22-15(19-20-17(22)23-16)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2
InChIKey
NTNPBSMBWYFYLE-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-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

340.05493 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06221 176.5
[M+Na]+ 363.04415 190.1
[M-H]- 339.04765 183.7
[M+NH4]+ 358.08875 191.2
[M+K]+ 379.01809 182.3
[M+H-H2O]+ 323.05219 167.4
[M+HCOO]- 385.05313 189.5
[M+CH3COO]- 399.06878 188.4
[M+Na-2H]- 361.02960 177.1
[M]+ 340.05438 183.6
[M]- 340.05548 183.6
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.