CID 71315561

91401-73-9

Structural Information

Molecular Formula
C18H20O4
SMILES
C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2OCC(CO)O
InChI
InChI=1S/C18H20O4/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,19-20H,10-13H2
InChIKey
KRSTZDUMPGTWJG-UHFFFAOYSA-N
Compound name
1-[2-(2,3-dihydroxypropoxy)phenyl]-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.13617 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.143446 170.9
[M+Na]+ 323.125388 175.1
[M-H]- 299.128894 174.1
[M+NH4]+ 318.169993 183.8
[M+K]+ 339.099328 171.3
[M+H-H2O]+ 283.133430 162.9
[M+HCOO]- 345.134371 189.8
[M+CH3COO]- 359.150021 199.2
[M+Na-2H]- 321.110836 172.7
[M]+ 300.13562142 171.7
[M]- 300.13671858 171.7
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.