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]+ 450.103746 205.2
[M+Na]+ 472.085688 213.6
[M-H]- 448.089194 214.1
[M+NH4]+ 467.130293 212.6
[M+K]+ 488.059628 205.1
[M+H-H2O]+ 432.093730 193.8
[M+HCOO]- 494.094671 215.7
[M+CH3COO]- 508.110321 213.6
[M+Na-2H]- 470.071136 203.7
[M]+ 449.09592142 211.6
[M]- 449.09701858 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.