CID 3008212

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

Structural Information

Molecular Formula
C21H20O4S2
SMILES
C1C(=O)C(C(=C(C1=O)SC2=CC=CC=C2)SC3=CC=CC=C3)COCCO
InChI
InChI=1S/C21H20O4S2/c22-11-12-25-14-17-18(23)13-19(24)21(27-16-9-5-2-6-10-16)20(17)26-15-7-3-1-4-8-15/h1-10,17,22H,11-14H2
InChIKey
SQQRIGDTWNTDLR-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.0803 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.08758 190.3
[M+Na]+ 423.06952 196.3
[M-H]- 399.07302 197.5
[M+NH4]+ 418.11412 201.0
[M+K]+ 439.04346 188.8
[M+H-H2O]+ 383.07756 181.8
[M+HCOO]- 445.07850 200.2
[M+CH3COO]- 459.09415 216.2
[M+Na-2H]- 421.05497 188.8
[M]+ 400.07975 193.3
[M]- 400.08085 193.3
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.