CID 473939

[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-isopropyl-imidazol-1-yl]methyl benzoate

Structural Information

Molecular Formula
C21H20Cl2N2O3S
SMILES
CC(C)C1=C(N(C(=N1)CO)COC(=O)C2=CC=CC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H20Cl2N2O3S/c1-13(2)19-20(29-17-9-15(22)8-16(23)10-17)25(18(11-26)24-19)12-28-21(27)14-6-4-3-5-7-14/h3-10,13,26H,11-12H2,1-2H3
InChIKey
UZTVONDJYGLGHG-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.05716 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.06444 200.3
[M+Na]+ 473.04638 209.5
[M-H]- 449.04988 206.6
[M+NH4]+ 468.09098 210.1
[M+K]+ 489.02032 202.1
[M+H-H2O]+ 433.05442 192.6
[M+HCOO]- 495.05536 204.7
[M+CH3COO]- 509.07101 224.5
[M+Na-2H]- 471.03183 195.2
[M]+ 450.05661 209.1
[M]- 450.05771 209.1
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.