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 187.1
[M+Na]+ 593.94572 197.4
[M-H]- 569.94922 198.5
[M+NH4]+ 588.99032 196.5
[M+K]+ 609.91966 181.9
[M+H-H2O]+ 553.95376 194.2
[M+HCOO]- 615.95470 197.2
[M+CH3COO]- 629.97035 198.1
[M+Na-2H]- 591.93117 188.6
[M]+ 570.95595 225.2
[M]- 570.95705 225.2
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.