CID 3008236

Methyl 3-[6-(2-hydroxyethoxymethyl)-2-methyl-3,5-dioxo-cyclohexen-1-yl]sulfanylbenzoate

Structural Information

Molecular Formula
C18H20O6S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC(=C2)C(=O)OC
InChI
InChI=1S/C18H20O6S/c1-11-15(20)9-16(21)14(10-24-7-6-19)17(11)25-13-5-3-4-12(8-13)18(22)23-2/h3-5,8,14,19H,6-7,9-10H2,1-2H3
InChIKey
MASQZFOITMYXMH-UHFFFAOYSA-N
Compound name
methyl 3-[6-(2-hydroxyethoxymethyl)-2-methyl-3,5-dioxocyclohexen-1-yl]sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.09805 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.10533 181.4
[M+Na]+ 387.08727 187.8
[M-H]- 363.09077 186.6
[M+NH4]+ 382.13187 193.8
[M+K]+ 403.06121 184.2
[M+H-H2O]+ 347.09531 173.8
[M+HCOO]- 409.09625 195.6
[M+CH3COO]- 423.11190 212.3
[M+Na-2H]- 385.07272 178.7
[M]+ 364.09750 187.3
[M]- 364.09860 187.3
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.