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]+ 255.041866 149.7
[M+Na]+ 277.023808 157.5
[M-H]- 253.027314 153.6
[M+NH4]+ 272.068413 167.5
[M+K]+ 292.997748 155.2
[M+H-H2O]+ 237.031850 144.9
[M+HCOO]- 299.032791 166.6
[M+CH3COO]- 313.048441 193.7
[M+Na-2H]- 275.009256 150.8
[M]+ 254.03404142 154.6
[M]- 254.03513858 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.