CID 3008213

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

Structural Information

Molecular Formula
C19H22O5S
SMILES
CC(C)C(=O)C1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C19H22O5S/c1-12(2)18(23)17-16(22)10-15(21)14(11-24-9-8-20)19(17)25-13-6-4-3-5-7-13/h3-7,12,14,20H,8-11H2,1-2H3
InChIKey
MGMZWKOKPUKLPO-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.1188 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.12608 183.0
[M+Na]+ 385.10802 188.0
[M-H]- 361.11152 187.7
[M+NH4]+ 380.15262 195.1
[M+K]+ 401.08196 184.0
[M+H-H2O]+ 345.11606 175.4
[M+HCOO]- 407.11700 195.6
[M+CH3COO]- 421.13265 213.3
[M+Na-2H]- 383.09347 179.1
[M]+ 362.11825 186.9
[M]- 362.11935 186.9
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.