CID 3842049

618441-36-4

Structural Information

Molecular Formula
C24H19BrClN3O2S
SMILES
CC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3Br)SCC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H19BrClN3O2S/c1-16-6-12-19(13-7-16)31-14-23-27-28-24(29(23)21-5-3-2-4-20(21)25)32-15-22(30)17-8-10-18(26)11-9-17/h2-13H,14-15H2,1H3
InChIKey
YPMHMPFJSFOGLJ-UHFFFAOYSA-N
Compound name
2-[[4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.007 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.01428 206.7
[M+Na]+ 549.99622 214.4
[M+NH4]+ 545.04082 210.6
[M+K]+ 565.97016 210.9
[M-H]- 525.99972 211.5
[M+Na-2H]- 547.98167 213.5
[M]+ 527.00645 209.0
[M]- 527.00755 209.0
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.