CID 43620851

1153306-99-0

Structural Information

Molecular Formula

C₁₄H₁₂O₅

SMILES

CC1=C(OC(=C1)COC2=CC=C(C=C2)C=O)C(=O)O

InChI

InChI=1S/C14H12O5/c1-9-6-12(19-13(9)14(16)17)8-18-11-4-2-10(7-15)3-5-11/h2-7H,8H2,1H3,(H,16,17)

InChIKey

NBILDENICBXFLK-UHFFFAOYSA-N

Compound name

5-[(4-formylphenoxy)methyl]-3-methylfuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 260.06848 Da
Monoisotopic Mass: 2.2
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]+	261.075756	154.6
[M+Na]+	283.057698	163.4
[M-H]-	259.061204	161.6
[M+NH4]+	278.102303	171.2
[M+K]+	299.031638	162.0
[M+H-H2O]+	243.065740	148.4
[M+HCOO]-	305.066681	177.8
[M+CH3COO]-	319.082331	192.5
[M+Na-2H]-	281.043146	157.6
[M]+	260.06793142	159.6
[M]-	260.06902858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe