CID 2757400

Methyl 2-(2-chlorobenzoyl)-3-oxobutanoate

Structural Information

Molecular Formula
C12H11ClO4
SMILES
CC(=O)C(C(=O)C1=CC=CC=C1Cl)C(=O)OC
InChI
InChI=1S/C12H11ClO4/c1-7(14)10(12(16)17-2)11(15)8-5-3-4-6-9(8)13/h3-6,10H,1-2H3
InChIKey
JQAPPJOUAUZGKE-UHFFFAOYSA-N
Compound name
methyl 2-(2-chlorobenzoyl)-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.03459 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04187 149.7
[M+Na]+ 277.02381 157.5
[M-H]- 253.02731 153.6
[M+NH4]+ 272.06841 167.5
[M+K]+ 292.99775 155.2
[M+H-H2O]+ 237.03185 144.9
[M+HCOO]- 299.03279 166.6
[M+CH3COO]- 313.04844 193.7
[M+Na-2H]- 275.00926 150.8
[M]+ 254.03404 154.6
[M]- 254.03514 154.6
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

No patent data available for this compound.