CID 3008284

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

Structural Information

Molecular Formula
C16H18O3S
SMILES
CCOCC1C(=O)CC(=O)C(=C1SC2=CC=CC=C2)C
InChI
InChI=1S/C16H18O3S/c1-3-19-10-13-15(18)9-14(17)11(2)16(13)20-12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3
InChIKey
XMYZMHXHCPVANR-UHFFFAOYSA-N
Compound name
6-(ethoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.09766 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10494 164.6
[M+Na]+ 313.08688 172.4
[M-H]- 289.09038 171.4
[M+NH4]+ 308.13148 181.1
[M+K]+ 329.06082 168.1
[M+H-H2O]+ 273.09492 157.4
[M+HCOO]- 335.09586 181.3
[M+CH3COO]- 349.11151 201.5
[M+Na-2H]- 311.07233 164.2
[M]+ 290.09711 168.3
[M]- 290.09821 168.3
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.