CID 87992

1,1-diethoxy-3-phenylpropan-2-one

Structural Information

Molecular Formula
C13H18O3
SMILES
CCOC(C(=O)CC1=CC=CC=C1)OCC
InChI
InChI=1S/C13H18O3/c1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3
InChIKey
LFYMGSKZVOVUKZ-UHFFFAOYSA-N
Compound name
1,1-diethoxy-3-phenylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

222.1256 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 151.1
[M+Na]+ 245.11482 162.2
[M+NH4]+ 240.15942 158.4
[M+K]+ 261.08876 156.3
[M-H]- 221.11832 152.2
[M+Na-2H]- 243.10027 156.6
[M]+ 222.12505 152.8
[M]- 222.12615 152.8
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