CID 877933

351336-10-2

Structural Information

Molecular Formula

C₁₇H₁₆O₅

SMILES

COC1=C(C=CC(=C1)C=O)OCC2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C17H16O5/c1-20-16-9-13(10-18)5-8-15(16)22-11-12-3-6-14(7-4-12)17(19)21-2/h3-10H,11H2,1-2H3

InChIKey

SXQFUFPFCNTWEB-UHFFFAOYSA-N

Compound name

methyl 4-[(4-formyl-2-methoxyphenoxy)methyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 300.09976 Da
Monoisotopic Mass: 2.7
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]+	301.107036	166.4
[M+Na]+	323.088978	174.3
[M-H]-	299.092484	173.5
[M+NH4]+	318.133583	181.5
[M+K]+	339.062918	172.3
[M+H-H2O]+	283.097020	158.2
[M+HCOO]-	345.097961	190.2
[M+CH3COO]-	359.113611	203.4
[M+Na-2H]-	321.074426	169.7
[M]+	300.09921142	172.8
[M]-	300.10030858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe