CID 2742178

Ethyl 2-acetyl-4-(4-chlorophenyl)-4-oxobutanoate

Structural Information

Molecular Formula
C14H15ClO4
SMILES
CCOC(=O)C(CC(=O)C1=CC=C(C=C1)Cl)C(=O)C
InChI
InChI=1S/C14H15ClO4/c1-3-19-14(18)12(9(2)16)8-13(17)10-4-6-11(15)7-5-10/h4-7,12H,3,8H2,1-2H3
InChIKey
FQMARORYZJGMIZ-UHFFFAOYSA-N
Compound name
ethyl 2-acetyl-4-(4-chlorophenyl)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

282.0659 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07318 159.4
[M+Na]+ 305.05512 166.2
[M-H]- 281.05862 162.9
[M+NH4]+ 300.09972 176.0
[M+K]+ 321.02906 163.4
[M+H-H2O]+ 265.06316 154.1
[M+HCOO]- 327.06410 175.5
[M+CH3COO]- 341.07975 199.6
[M+Na-2H]- 303.04057 159.3
[M]+ 282.06535 164.9
[M]- 282.06645 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe