CID 51346756

2-{3-[(2,3-dihydroxyphenyl)(hydroxy)methyl]phenyl}propanoate

Structural Information

Molecular Formula
C16H16O5
SMILES
CC(C1=CC(=CC=C1)C(C2=C(C(=CC=C2)O)O)O)C(=O)O
InChI
InChI=1S/C16H16O5/c1-9(16(20)21)10-4-2-5-11(8-10)14(18)12-6-3-7-13(17)15(12)19/h2-9,14,17-19H,1H3,(H,20,21)
InChIKey
VOSZIGJLAJQZSQ-UHFFFAOYSA-N
Compound name
2-[3-[(2,3-dihydroxyphenyl)-hydroxymethyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

288.09976 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.107036 164.2
[M+Na]+ 311.088978 169.8
[M-H]- 287.092484 165.9
[M+NH4]+ 306.133583 176.7
[M+K]+ 327.062918 166.4
[M+H-H2O]+ 271.097020 157.5
[M+HCOO]- 333.097961 180.0
[M+CH3COO]- 347.113611 194.5
[M+Na-2H]- 309.074426 163.6
[M]+ 288.09921142 162.4
[M]- 288.10030858 162.4
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.