CID 1389756

477333-41-8

Structural Information

Molecular Formula
C21H17BrN4S
SMILES
CC1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C21H17BrN4S/c1-15-4-6-16(7-5-15)14-27-21-25-24-20(17-3-2-12-23-13-17)26(21)19-10-8-18(22)9-11-19/h2-13H,14H2,1H3
InChIKey
OMCUVOYDYOZPKY-UHFFFAOYSA-N
Compound name
3-[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 185.9
[M+Na]+ 459.02496 194.2
[M+NH4]+ 454.06956 190.7
[M+K]+ 474.99890 190.7
[M-H]- 435.02846 191.2
[M+Na-2H]- 457.01041 194.4
[M]+ 436.03519 188.2
[M]- 436.03629 188.2
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.