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]+ 528.014276 204.7
[M+Na]+ 549.996218 217.5
[M-H]- 525.999724 216.7
[M+NH4]+ 545.040823 214.3
[M+K]+ 565.970158 202.7
[M+H-H2O]+ 510.004260 201.9
[M+HCOO]- 572.005201 213.9
[M+CH3COO]- 586.020851 215.7
[M+Na-2H]- 547.981666 204.3
[M]+ 527.00645142 230.3
[M]- 527.00754858 230.3
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.