CID 3842044

1-(4-bromophenyl)-2-({4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)ethanone

Structural Information

Molecular Formula
C24H19Br2N3O2S
SMILES
CC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3Br)SCC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C24H19Br2N3O2S/c1-16-6-12-19(13-7-16)31-14-23-27-28-24(29(23)21-5-3-2-4-20(21)26)32-15-22(30)17-8-10-18(25)11-9-17/h2-13H,14-15H2,1H3
InChIKey
WHTMOVZFIUHMDJ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[[4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.9565 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.96378 190.0
[M+Na]+ 593.94572 187.1
[M+NH4]+ 588.99032 191.1
[M+K]+ 609.91966 191.7
[M-H]- 569.94922 193.2
[M+Na-2H]- 591.93117 193.3
[M]+ 570.95595 189.9
[M]- 570.95705 189.9
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.