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 168.4
[M+Na]+ 329.08312 180.8
[M-H]- 305.08662 175.7
[M+NH4]+ 324.12772 183.5
[M+K]+ 345.05706 174.1
[M+H-H2O]+ 289.09116 159.4
[M+HCOO]- 351.09210 186.4
[M+CH3COO]- 365.10775 180.6
[M+Na-2H]- 327.06857 170.5
[M]+ 306.09335 173.4
[M]- 306.09445 173.4
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.