CID 3525469

79831-86-0

Structural Information

Molecular Formula

C₁₅H₁₄O₅

SMILES

COC(=O)C1=CC(=C(C(=C1)OCC2=CC=CC=C2)O)O

InChI

InChI=1S/C15H14O5/c1-19-15(18)11-7-12(16)14(17)13(8-11)20-9-10-5-3-2-4-6-10/h2-8,16-17H,9H2,1H3

InChIKey

PUIWZZWMNAHWJG-UHFFFAOYSA-N

Compound name

methyl 3,4-dihydroxy-5-phenylmethoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 274.08414 Da
Monoisotopic Mass: 2.5
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]+	275.091416	159.4
[M+Na]+	297.073358	167.0
[M-H]-	273.076864	164.0
[M+NH4]+	292.117963	174.2
[M+K]+	313.047298	164.2
[M+H-H2O]+	257.081400	152.1
[M+HCOO]-	319.082341	180.6
[M+CH3COO]-	333.097991	193.4
[M+Na-2H]-	295.058806	162.7
[M]+	274.08359142	162.0
[M]-	274.08468858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe