CID 3070899

87049-55-6

Structural Information

Molecular Formula
C19H24Cl2N2O3S
SMILES
CCOC(=O)CCCCSCC(CN1C=CN=C1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C19H24Cl2N2O3S/c1-2-26-18(24)5-3-4-10-27-13-19(25,12-23-9-8-22-14-23)16-7-6-15(20)11-17(16)21/h6-9,11,14,25H,2-5,10,12-13H2,1H3
InChIKey
ZXSICTIEZNPPLF-UHFFFAOYSA-N
Compound name
ethyl 5-[2-(2,4-dichlorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]sulfanylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.08847 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09575 199.0
[M+Na]+ 453.07769 205.8
[M-H]- 429.08119 201.2
[M+NH4]+ 448.12229 209.4
[M+K]+ 469.05163 198.8
[M+H-H2O]+ 413.08573 191.7
[M+HCOO]- 475.08667 202.1
[M+CH3COO]- 489.10232 218.7
[M+Na-2H]- 451.06314 196.3
[M]+ 430.08792 207.9
[M]- 430.08902 207.9
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

No patent data available for this compound.