CID 3020451

1-phenylethyl 2-acetylacetoacetate

Structural Information

Molecular Formula
C14H16O4
SMILES
CC(C1=CC=CC=C1)OC(=O)C(C(=O)C)C(=O)C
InChI
InChI=1S/C14H16O4/c1-9(15)13(10(2)16)14(17)18-11(3)12-7-5-4-6-8-12/h4-8,11,13H,1-3H3
InChIKey
ZXBGGHFUQBYYGQ-UHFFFAOYSA-N
Compound name
1-phenylethyl 2-acetyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

248.10486 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.112136 155.4
[M+Na]+ 271.094078 160.2
[M-H]- 247.097584 158.5
[M+NH4]+ 266.138683 172.0
[M+K]+ 287.068018 159.9
[M+H-H2O]+ 231.102120 149.0
[M+HCOO]- 293.103061 174.9
[M+CH3COO]- 307.118711 195.6
[M+Na-2H]- 269.079526 155.0
[M]+ 248.10431142 157.6
[M]- 248.10540858 157.6
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

patents stripe