CID 3008240

Methyl 3-(2-hydroxyethoxymethyl)-4,6-dioxo-2-phenylsulfanyl-cyclohexene-1-carboxylate

Structural Information

Molecular Formula
C17H18O6S
SMILES
COC(=O)C1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C17H18O6S/c1-22-17(21)15-14(20)9-13(19)12(10-23-8-7-18)16(15)24-11-5-3-2-4-6-11/h2-6,12,18H,7-10H2,1H3
InChIKey
YFHUSAQNLRJHRL-UHFFFAOYSA-N
Compound name
methyl 3-(2-hydroxyethoxymethyl)-4,6-dioxo-2-phenylsulfanylcyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.0824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.08968 177.7
[M+Na]+ 373.07162 183.7
[M-H]- 349.07512 182.7
[M+NH4]+ 368.11622 190.4
[M+K]+ 389.04556 180.2
[M+H-H2O]+ 333.07966 170.1
[M+HCOO]- 395.08060 192.3
[M+CH3COO]- 409.09625 208.0
[M+Na-2H]- 371.05707 176.0
[M]+ 350.08185 182.8
[M]- 350.08295 182.8
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.