CID 3785537

677310-89-3

Structural Information

Molecular Formula
C22H19BrN4S
SMILES
CC1=CC(=C(C=C1)C)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C22H19BrN4S/c1-15-5-6-16(2)18(12-15)14-28-22-26-25-21(17-4-3-11-24-13-17)27(22)20-9-7-19(23)8-10-20/h3-13H,14H2,1-2H3
InChIKey
HEIRHZCHZKCUPW-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenyl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.0514 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.05868 189.7
[M+Na]+ 473.04062 203.6
[M-H]- 449.04412 200.9
[M+NH4]+ 468.08522 200.6
[M+K]+ 489.01456 188.6
[M+H-H2O]+ 433.04866 187.0
[M+HCOO]- 495.04960 203.4
[M+CH3COO]- 509.06525 201.8
[M+Na-2H]- 471.02607 191.1
[M]+ 450.05085 211.9
[M]- 450.05195 211.9
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.