CID 3070898

87049-53-4

Structural Information

Molecular Formula
C18H22Cl2N2O3S
SMILES
CCOC(=O)CCCSCC(CN1C=CN=C1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C18H22Cl2N2O3S/c1-2-25-17(23)4-3-9-26-12-18(24,11-22-8-7-21-13-22)15-6-5-14(19)10-16(15)20/h5-8,10,13,24H,2-4,9,11-12H2,1H3
InChIKey
AUBUPDBGJDBWTK-UHFFFAOYSA-N
Compound name
ethyl 4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]sulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0728 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.08008 194.8
[M+Na]+ 439.06202 202.1
[M-H]- 415.06552 197.1
[M+NH4]+ 434.10662 205.8
[M+K]+ 455.03596 195.2
[M+H-H2O]+ 399.07006 187.7
[M+HCOO]- 461.07100 198.2
[M+CH3COO]- 475.08665 215.8
[M+Na-2H]- 437.04747 192.5
[M]+ 416.07225 203.4
[M]- 416.07335 203.4
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.