CID 3061589

1-(1,2-epoxy-2-(2-chlorophenyl)-2-(4-(phenylthio)phenyl)ethyl)imidazole hydrochloride

Structural Information

Molecular Formula
C23H17ClN2OS
SMILES
C1=CC=C(C=C1)SC2=CC=C(C=C2)C3(C(O3)N4C=CN=C4)C5=CC=CC=C5Cl
InChI
InChI=1S/C23H17ClN2OS/c24-21-9-5-4-8-20(21)23(22(27-23)26-15-14-25-16-26)17-10-12-19(13-11-17)28-18-6-2-1-3-7-18/h1-16,22H
InChIKey
XCYKSVKTEFGQMA-UHFFFAOYSA-N
Compound name
1-[3-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)oxiran-2-yl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

404.075 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.08228 186.9
[M+Na]+ 427.06422 198.5
[M-H]- 403.06772 200.8
[M+NH4]+ 422.10882 194.0
[M+K]+ 443.03816 192.9
[M+H-H2O]+ 387.07226 177.6
[M+HCOO]- 449.07320 200.1
[M+CH3COO]- 463.08885 197.5
[M+Na-2H]- 425.04967 188.6
[M]+ 404.07445 193.9
[M]- 404.07555 193.9
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

patents stripe