CID 3008211

6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C15H15IO4S
SMILES
C1C(=O)C(C(=C(C1=O)I)SC2=CC=CC=C2)COCCO
InChI
InChI=1S/C15H15IO4S/c16-14-13(19)8-12(18)11(9-20-7-6-17)15(14)21-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2
InChIKey
FVEDSAXEFCAOBK-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-4-iodo-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.97357 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.98085 180.3
[M+Na]+ 440.96279 180.2
[M-H]- 416.96629 178.1
[M+NH4]+ 436.00739 190.1
[M+K]+ 456.93673 181.5
[M+H-H2O]+ 400.97083 169.3
[M+HCOO]- 462.97177 190.8
[M+CH3COO]- 476.98742 208.3
[M+Na-2H]- 438.94824 167.8
[M]+ 417.97302 180.2
[M]- 417.97412 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.