CID 120853

956-23-0

Structural Information

Molecular Formula
C12H16O5
SMILES
CCC(=O)C1=C(C=CC(=C1)OCC(CO)O)O
InChI
InChI=1S/C12H16O5/c1-2-11(15)10-5-9(3-4-12(10)16)17-7-8(14)6-13/h3-5,8,13-14,16H,2,6-7H2,1H3
InChIKey
AQXAMCMWSDKKIG-UHFFFAOYSA-N
Compound name
1-[5-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

240.09978 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 152.7
[M+Na]+ 263.08900 158.7
[M-H]- 239.09250 152.2
[M+NH4]+ 258.13360 168.2
[M+K]+ 279.06294 156.7
[M+H-H2O]+ 223.09704 146.9
[M+HCOO]- 285.09798 170.9
[M+CH3COO]- 299.11363 186.4
[M+Na-2H]- 261.07445 153.9
[M]+ 240.09923 154.0
[M]- 240.10033 154.0
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.