CID 3830208

Salor-int l443328-1ea

Structural Information

Molecular Formula
C24H20ClN3O2S
SMILES
C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)C3=CC=C(C=C3)Cl)COC4=CC=CC=C4
InChI
InChI=1S/C24H20ClN3O2S/c25-20-13-11-19(12-14-20)22(29)17-31-24-27-26-23(16-30-21-9-5-2-6-10-21)28(24)15-18-7-3-1-4-8-18/h1-14H,15-17H2
InChIKey
MZUNWXATXNOQIE-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-(phenoxymethyl)-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

449.09647 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.10375 205.4
[M+Na]+ 472.08569 222.6
[M+NH4]+ 467.13029 212.9
[M+K]+ 488.05963 212.2
[M-H]- 448.08919 212.4
[M+Na-2H]- 470.07114 216.7
[M]+ 449.09592 210.8
[M]- 449.09702 210.8
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.