CID 3070896

87049-51-2

Structural Information

Molecular Formula
C16H18Cl2N2O3S
SMILES
CCOC(=O)CSCC(CN1C=CN=C1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C16H18Cl2N2O3S/c1-2-23-15(21)8-24-10-16(22,9-20-6-5-19-11-20)13-4-3-12(17)7-14(13)18/h3-7,11,22H,2,8-10H2,1H3
InChIKey
IEFFAEGROMWRIM-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(2,4-dichlorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

388.0415 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04878 186.3
[M+Na]+ 411.03072 194.4
[M-H]- 387.03422 189.0
[M+NH4]+ 406.07532 198.4
[M+K]+ 427.00466 188.0
[M+H-H2O]+ 371.03876 179.6
[M+HCOO]- 433.03970 190.3
[M+CH3COO]- 447.05535 210.1
[M+Na-2H]- 409.01617 184.9
[M]+ 388.04095 194.1
[M]- 388.04205 194.1
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

patents stripe