CID 2757404

Ethyl 2-(4-chlorobenzyl)acetoacetate

Structural Information

Molecular Formula
C13H15ClO3
SMILES
CCOC(=O)C(CC1=CC=C(C=C1)Cl)C(=O)C
InChI
InChI=1S/C13H15ClO3/c1-3-17-13(16)12(9(2)15)8-10-4-6-11(14)7-5-10/h4-7,12H,3,8H2,1-2H3
InChIKey
HQZNZKQSSZWNEB-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

254.07097 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07825 154.1
[M+Na]+ 277.06019 161.4
[M-H]- 253.06369 157.6
[M+NH4]+ 272.10479 172.1
[M+K]+ 293.03413 158.4
[M+H-H2O]+ 237.06823 149.0
[M+HCOO]- 299.06917 171.1
[M+CH3COO]- 313.08482 194.5
[M+Na-2H]- 275.04564 155.6
[M]+ 254.07042 159.0
[M]- 254.07152 159.0
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