CID 38515

1-phenylethyl 3-oxobutanoate

Structural Information

Molecular Formula
C12H14O3
SMILES
CC(C1=CC=CC=C1)OC(=O)CC(=O)C
InChI
InChI=1S/C12H14O3/c1-9(13)8-12(14)15-10(2)11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3
InChIKey
GSBJXOIVIOYPOW-UHFFFAOYSA-N
Compound name
1-phenylethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

23
Patents

206.0943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.101576 145.4
[M+Na]+ 229.083518 151.3
[M-H]- 205.087024 148.8
[M+NH4]+ 224.128123 164.0
[M+K]+ 245.057458 150.5
[M+H-H2O]+ 189.091560 139.2
[M+HCOO]- 251.092501 167.1
[M+CH3COO]- 265.108151 186.6
[M+Na-2H]- 227.068966 148.3
[M]+ 206.09375142 147.4
[M]- 206.09484858 147.4
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