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 165.9
[M+Na]+ 321.07672 172.5
[M-H]- 297.08022 169.3
[M+NH4]+ 316.12132 181.4
[M+K]+ 337.05066 170.0
[M+H-H2O]+ 281.08476 159.5
[M+HCOO]- 343.08570 181.8
[M+CH3COO]- 357.10135 199.4
[M+Na-2H]- 319.06217 166.7
[M]+ 298.08695 172.7
[M]- 298.08805 172.7
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