CID 3008290

4-cyclohexene-1,3-dione, 4-cyclopropyl-6-(ethoxymethyl)-5-(phenylthio)-

Structural Information

Molecular Formula
C18H20O3S
SMILES
CCOCC1C(=O)CC(=O)C(=C1SC2=CC=CC=C2)C3CC3
InChI
InChI=1S/C18H20O3S/c1-2-21-11-14-15(19)10-16(20)17(12-8-9-12)18(14)22-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3
InChIKey
OCYDFCJKVAKINE-UHFFFAOYSA-N
Compound name
4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1133 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12058 167.5
[M+Na]+ 339.10252 175.8
[M-H]- 315.10602 177.4
[M+NH4]+ 334.14712 178.0
[M+K]+ 355.07646 170.8
[M+H-H2O]+ 299.11056 159.7
[M+HCOO]- 361.11150 184.3
[M+CH3COO]- 375.12715 208.2
[M+Na-2H]- 337.08797 167.1
[M]+ 316.11275 172.8
[M]- 316.11385 172.8
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.