CID 50230

1-phenylethyl 2-chloroacetoacetate

Structural Information

Molecular Formula
C12H13ClO3
SMILES
CC(C1=CC=CC=C1)OC(=O)C(C(=O)C)Cl
InChI
InChI=1S/C12H13ClO3/c1-8(14)11(13)12(15)16-9(2)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChIKey
VEDDRPPPVHQCQB-UHFFFAOYSA-N
Compound name
1-phenylethyl 2-chloro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7
Patents

240.05533 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.06261 150.3
[M+Na]+ 263.04455 161.8
[M+NH4]+ 258.08915 157.6
[M+K]+ 279.01849 156.9
[M-H]- 239.04805 150.8
[M+Na-2H]- 261.03000 155.5
[M]+ 240.05478 152.2
[M]- 240.05588 152.2
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.