CID 113932

3-(o-butyrylphenoxy)-1,2-propanediol

Structural Information

Molecular Formula
C13H18O4
SMILES
CCCC(=O)C1=CC=CC=C1OCC(CO)O
InChI
InChI=1S/C13H18O4/c1-2-5-12(16)11-6-3-4-7-13(11)17-9-10(15)8-14/h3-4,6-7,10,14-15H,2,5,8-9H2,1H3
InChIKey
WPXOLBJHNULPQA-UHFFFAOYSA-N
Compound name
1-[2-(2,3-dihydroxypropoxy)phenyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.12051 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 154.7
[M+Na]+ 261.10973 164.6
[M+NH4]+ 256.15433 160.7
[M+K]+ 277.08367 160.0
[M-H]- 237.11323 154.2
[M+Na-2H]- 259.09518 158.3
[M]+ 238.11996 155.6
[M]- 238.12106 155.6
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

No patent data available for this compound.