CID 77971

4-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridine

Structural Information

Molecular Formula
C13H9N3S
SMILES
C1=CC=C(C=C1)C2=NN=C(S2)C3=CC=NC=C3
InChI
InChI=1S/C13H9N3S/c1-2-4-10(5-3-1)12-15-16-13(17-12)11-6-8-14-9-7-11/h1-9H
InChIKey
RKUOWPNMWKCGSW-UHFFFAOYSA-N
Compound name
2-phenyl-5-pyridin-4-yl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.05171 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.058986 149.9
[M+Na]+ 262.040928 160.6
[M-H]- 238.044434 156.6
[M+NH4]+ 257.085533 165.8
[M+K]+ 278.014868 155.0
[M+H-H2O]+ 222.048970 141.0
[M+HCOO]- 284.049911 168.3
[M+CH3COO]- 298.065561 162.8
[M+Na-2H]- 260.026376 154.2
[M]+ 239.05116142 151.2
[M]- 239.05225858 151.2
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.