CID 71310786

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate

Structural Information

Molecular Formula
C14H18O5S
SMILES
CCOC(=O)CC(=O)CCS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C14H18O5S/c1-3-19-14(16)10-12(15)8-9-20(17,18)13-6-4-11(2)5-7-13/h4-7H,3,8-10H2,1-2H3
InChIKey
APRUPJUUTCSBAE-UHFFFAOYSA-N
Compound name
ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

298.0875 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09478 167.4
[M+Na]+ 321.07672 176.7
[M+NH4]+ 316.12132 172.6
[M+K]+ 337.05066 170.9
[M-H]- 297.08022 166.2
[M+Na-2H]- 319.06217 170.4
[M]+ 298.08695 168.6
[M]- 298.08805 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe