CID 1886218

676623-72-6

Structural Information

Molecular Formula
C24H23BrN4S
SMILES
CC(C)(C)C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C24H23BrN4S/c1-24(2,3)19-8-6-17(7-9-19)16-30-23-28-27-22(18-5-4-14-26-15-18)29(23)21-12-10-20(25)11-13-21/h4-15H,16H2,1-3H3
InChIKey
LFDMWMUJFHAQFA-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.08267 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.08995 200.0
[M+Na]+ 501.07189 212.5
[M-H]- 477.07539 210.8
[M+NH4]+ 496.11649 209.7
[M+K]+ 517.04583 197.7
[M+H-H2O]+ 461.07993 197.2
[M+HCOO]- 523.08087 211.5
[M+CH3COO]- 537.09652 210.9
[M+Na-2H]- 499.05734 201.8
[M]+ 478.08212 221.7
[M]- 478.08322 221.7
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.