CID 2991242

93073-29-1

Structural Information

Molecular Formula
C17H14N4S
SMILES
C1=CC=C(C=C1)CCC2=NN=C3N2N=C(S3)C4=CC=CC=C4
InChI
InChI=1S/C17H14N4S/c1-3-7-13(8-4-1)11-12-15-18-19-17-21(15)20-16(22-17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey
QFFYSZISVJLJSV-UHFFFAOYSA-N
Compound name
6-phenyl-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

306.0939 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10118 167.1
[M+Na]+ 329.08312 183.9
[M+NH4]+ 324.12772 176.2
[M+K]+ 345.05706 176.4
[M-H]- 305.08662 172.6
[M+Na-2H]- 327.06857 177.7
[M]+ 306.09335 171.8
[M]- 306.09445 171.8
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.