CID 3008250

6-(benzyloxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C21H20O3S
SMILES
CC1=C(C(C(=O)CC1=O)COCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H20O3S/c1-15-19(22)12-20(23)18(14-24-13-16-8-4-2-5-9-16)21(15)25-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3
InChIKey
CVTVDQJOYGGAIG-UHFFFAOYSA-N
Compound name
4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.1133 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.12058 182.6
[M+Na]+ 375.10252 189.5
[M-H]- 351.10602 192.0
[M+NH4]+ 370.14712 195.8
[M+K]+ 391.07646 183.6
[M+H-H2O]+ 335.11056 173.5
[M+HCOO]- 397.11150 199.1
[M+CH3COO]- 411.12715 212.4
[M+Na-2H]- 373.08797 182.1
[M]+ 352.11275 185.1
[M]- 352.11385 185.1
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.