CID 1388129

4-(4-(4-bromophenyl)-5-((4-methylbenzyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C21H17BrN4S
SMILES
CC1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C21H17BrN4S/c1-15-2-4-16(5-3-15)14-27-21-25-24-20(17-10-12-23-13-11-17)26(21)19-8-6-18(22)7-9-19/h2-13H,14H2,1H3
InChIKey
NOKRGWHGTJAMRJ-UHFFFAOYSA-N
Compound name
4-[4-(4-bromophenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.03574 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.04302 184.9
[M+Na]+ 459.02496 198.5
[M-H]- 435.02846 195.9
[M+NH4]+ 454.06956 196.1
[M+K]+ 474.99890 183.7
[M+H-H2O]+ 419.03300 182.3
[M+HCOO]- 481.03394 198.9
[M+CH3COO]- 495.04959 197.1
[M+Na-2H]- 457.01041 187.5
[M]+ 436.03519 206.4
[M]- 436.03629 206.4
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.