CID 1863179

477330-23-7

Structural Information

Molecular Formula
C20H13BrClFN4S
SMILES
C1=CC(=C(C(=C1)Cl)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)F
InChI
InChI=1S/C20H13BrClFN4S/c21-14-4-6-15(7-5-14)27-19(13-8-10-24-11-9-13)25-26-20(27)28-12-16-17(22)2-1-3-18(16)23/h1-11H,12H2
InChIKey
FXTYCDXOJAXODM-UHFFFAOYSA-N
Compound name
4-[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 188.7
[M+Na]+ 496.96090 204.2
[M-H]- 472.96440 198.6
[M+NH4]+ 492.00550 199.5
[M+K]+ 512.93484 188.0
[M+H-H2O]+ 456.96894 185.4
[M+HCOO]- 518.96988 197.5
[M+CH3COO]- 532.98553 200.6
[M+Na-2H]- 494.94635 190.2
[M]+ 473.97113 211.4
[M]- 473.97223 211.4
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.