CID 102869

Brn 1964833

Structural Information

Molecular Formula
C12H16O4
SMILES
CCC(=O)C1=CC=C(C=C1)OCC(CO)O
InChI
InChI=1S/C12H16O4/c1-2-12(15)9-3-5-11(6-4-9)16-8-10(14)7-13/h3-6,10,13-14H,2,7-8H2,1H3
InChIKey
ALFSJNBVYSQVGG-UHFFFAOYSA-N
Compound name
1-[4-(2,3-dihydroxypropoxy)phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

224.10486 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 150.1
[M+Na]+ 247.09408 155.8
[M-H]- 223.09758 150.7
[M+NH4]+ 242.13868 166.8
[M+K]+ 263.06802 153.9
[M+H-H2O]+ 207.10212 144.1
[M+HCOO]- 269.10306 169.7
[M+CH3COO]- 283.11871 185.4
[M+Na-2H]- 245.07953 152.5
[M]+ 224.10431 151.5
[M]- 224.10541 151.5
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.