CID 2060105

678541-90-7

Structural Information

Molecular Formula
C20H13BrClFN4S
SMILES
C1=CC(=C(C(=C1)Cl)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)F
InChI
InChI=1S/C20H13BrClFN4S/c21-14-6-8-15(9-7-14)27-19(13-3-2-10-24-11-13)25-26-20(27)28-12-16-17(22)4-1-5-18(16)23/h1-11H,12H2
InChIKey
ZCIKGOOGCFABFZ-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.97168 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.97896 195.2
[M+Na]+ 496.96090 203.5
[M+NH4]+ 492.00550 199.4
[M+K]+ 512.93484 199.4
[M-H]- 472.96440 199.1
[M+Na-2H]- 494.94635 202.4
[M]+ 473.97113 197.3
[M]- 473.97223 197.3
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.