CID 1304857

477330-02-2

Structural Information

Molecular Formula
C20H14BrFN4S
SMILES
C1=CC=C(C(=C1)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)F
InChI
InChI=1S/C20H14BrFN4S/c21-16-7-9-17(10-8-16)26-19(14-5-3-11-23-12-14)24-25-20(26)27-13-15-4-1-2-6-18(15)22/h1-12H,13H2
InChIKey
GLSVVVDATZJYKU-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.01065 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.01793 187.6
[M+Na]+ 462.99987 194.9
[M+NH4]+ 458.04447 191.6
[M+K]+ 478.97381 191.6
[M-H]- 439.00337 191.4
[M+Na-2H]- 460.98532 195.2
[M]+ 440.01010 189.2
[M]- 440.01120 189.2
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.