CID 478186

4-[2-[[5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-2-methyl-imidazol-1-yl]methoxy]ethoxy]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C20H24Cl2N2O5S
SMILES
CC1=NC(=C(N1COCCOC(=O)CCC(=O)O)SC2=CC(=CC(=C2)Cl)Cl)C(C)C
InChI
InChI=1S/C20H24Cl2N2O5S/c1-12(2)19-20(30-16-9-14(21)8-15(22)10-16)24(13(3)23-19)11-28-6-7-29-18(27)5-4-17(25)26/h8-10,12H,4-7,11H2,1-3H3,(H,25,26)
InChIKey
HCLVCJYHSRORRF-UHFFFAOYSA-N
Compound name
4-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazol-1-yl]methoxy]ethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.0783 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.08558 203.1
[M+Na]+ 497.06752 210.7
[M-H]- 473.07102 206.3
[M+NH4]+ 492.11212 212.2
[M+K]+ 513.04146 205.1
[M+H-H2O]+ 457.07556 196.8
[M+HCOO]- 519.07650 206.2
[M+CH3COO]- 533.09215 229.8
[M+Na-2H]- 495.05297 196.1
[M]+ 474.07775 215.4
[M]- 474.07885 215.4
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.