CID 4715122

881041-09-4

Structural Information

Molecular Formula

C₁₃H₁₀O₅

SMILES

C1=CC(=CC=C1C=O)OCC2=CC=C(O2)C(=O)O

InChI

InChI=1S/C13H10O5/c14-7-9-1-3-10(4-2-9)17-8-11-5-6-12(18-11)13(15)16/h1-7H,8H2,(H,15,16)

InChIKey

QPFRPACBZHRJED-UHFFFAOYSA-N

Compound name

5-[(4-formylphenoxy)methyl]furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 246.05283 Da
Monoisotopic Mass: 1.8
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]+	247.06011	150.4
[M+Na]+	269.04205	158.7
[M-H]-	245.04555	157.1
[M+NH4]+	264.08665	167.3
[M+K]+	285.01599	157.5
[M+H-H2O]+	229.05009	144.1
[M+HCOO]-	291.05103	173.9
[M+CH3COO]-	305.06668	188.3
[M+Na-2H]-	267.02750	154.5
[M]+	246.05228	154.6
[M]-	246.05338	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe