CID 3008286

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

Structural Information

Molecular Formula
C17H20O3S
SMILES
CCC1=C(C(C(=O)CC1=O)COCC)SC2=CC=CC=C2
InChI
InChI=1S/C17H20O3S/c1-3-13-15(18)10-16(19)14(11-20-4-2)17(13)21-12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3
InChIKey
SEGOZLFMJGGIQM-UHFFFAOYSA-N
Compound name
6-(ethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.1133 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.12058 169.0
[M+Na]+ 327.10252 176.3
[M-H]- 303.10602 175.6
[M+NH4]+ 322.14712 184.9
[M+K]+ 343.07646 171.8
[M+H-H2O]+ 287.11056 161.6
[M+HCOO]- 349.11150 185.4
[M+CH3COO]- 363.12715 204.5
[M+Na-2H]- 325.08797 168.2
[M]+ 304.11275 173.1
[M]- 304.11385 173.1
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.