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

literature stripe

Patent stripe

patents stripe