CID 3042011

Brn 2217744

Structural Information

Molecular Formula
C12H14O5S
SMILES
CCOC(=O)C(=O)CS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C12H14O5S/c1-3-17-12(14)11(13)8-18(15,16)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKey
WQUGXFUEKQBFMQ-UHFFFAOYSA-N
Compound name
ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

270.05618 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06346 156.8
[M+Na]+ 293.04540 164.3
[M-H]- 269.04890 160.6
[M+NH4]+ 288.09000 173.5
[M+K]+ 309.01934 162.3
[M+H-H2O]+ 253.05344 150.8
[M+HCOO]- 315.05438 173.4
[M+CH3COO]- 329.07003 193.5
[M+Na-2H]- 291.03085 158.6
[M]+ 270.05563 162.9
[M]- 270.05673 162.9
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