CID 53462251

Benzoic acid + 2o, o-pen

Structural Information

Molecular Formula

C₁₂H₁₄O₈

SMILES

C1C(C(C(C(O1)OC(=O)C2=CC(=C(C=C2)O)O)O)O)O

InChI

InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2

InChIKey

VWQASRWQZBVNEI-UHFFFAOYSA-N

Compound name

(3,4,5-trihydroxyoxan-2-yl) 3,4-dihydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 286.06888 Da
Monoisotopic Mass: -1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.076156	159.0
[M+Na]+	309.058098	164.9
[M-H]-	285.061604	160.2
[M+NH4]+	304.102703	169.9
[M+K]+	325.032038	164.1
[M+H-H2O]+	269.066140	152.6
[M+HCOO]-	331.067081	171.8
[M+CH3COO]-	345.082731	189.3
[M+Na-2H]-	307.043546	159.6
[M]+	286.06833142	157.0
[M]-	286.06942858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe