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
1
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]+ 289.10704 164.2
[M+Na]+ 311.08898 169.8
[M-H]- 287.09248 165.9
[M+NH4]+ 306.13358 176.7
[M+K]+ 327.06292 166.4
[M+H-H2O]+ 271.09702 157.5
[M+HCOO]- 333.09796 180.0
[M+CH3COO]- 347.11361 194.5
[M+Na-2H]- 309.07443 163.6
[M]+ 288.09921 162.4
[M]- 288.10031 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.