CID 121554

1939-68-0

Structural Information

Molecular Formula
C13H18O4
SMILES
CCC(=O)C1=C(C=CC(=C1)C)OCC(CO)O
InChI
InChI=1S/C13H18O4/c1-3-12(16)11-6-9(2)4-5-13(11)17-8-10(15)7-14/h4-6,10,14-15H,3,7-8H2,1-2H3
InChIKey
SVLPMMGDCQBQJS-UHFFFAOYSA-N
Compound name
1-[2-(2,3-dihydroxypropoxy)-5-methylphenyl]propan-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]+ 239.127786 154.0
[M+Na]+ 261.109728 160.2
[M-H]- 237.113234 154.8
[M+NH4]+ 256.154333 170.4
[M+K]+ 277.083668 158.2
[M+H-H2O]+ 221.117770 148.1
[M+HCOO]- 283.118711 173.2
[M+CH3COO]- 297.134361 189.6
[M+Na-2H]- 259.095176 155.2
[M]+ 238.11996142 156.1
[M]- 238.12105858 156.1
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.