CID 3830208

538337-93-8

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 205.2
[M+Na]+ 472.08569 213.6
[M-H]- 448.08919 214.1
[M+NH4]+ 467.13029 212.6
[M+K]+ 488.05963 205.1
[M+H-H2O]+ 432.09373 193.8
[M+HCOO]- 494.09467 215.7
[M+CH3COO]- 508.11032 213.6
[M+Na-2H]- 470.07114 203.7
[M]+ 449.09592 211.6
[M]- 449.09702 211.6
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.