CID 1611514

477734-67-1

Structural Information

Molecular Formula
C22H17BrN4S
SMILES
C1=CC=C(C=C1)/C=C/CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C22H17BrN4S/c23-19-10-12-20(13-11-19)27-21(18-9-4-14-24-16-18)25-26-22(27)28-15-5-8-17-6-2-1-3-7-17/h1-14,16H,15H2/b8-5+
InChIKey
FCWPRONUJYTDEP-VMPITWQZSA-N
Compound name
3-[4-(4-bromophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.03574 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.04302 188.9
[M+Na]+ 471.02496 196.6
[M+NH4]+ 466.06956 193.2
[M+K]+ 486.99890 192.7
[M-H]- 447.02846 193.8
[M+Na-2H]- 469.01041 197.2
[M]+ 448.03519 190.9
[M]- 448.03629 190.9
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.