CID 3455850

351335-29-0

Structural Information

Molecular Formula

C₁₆H₁₄O₄

SMILES

COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=O

InChI

InChI=1S/C16H14O4/c1-19-16(18)13-8-6-12(7-9-13)11-20-15-5-3-2-4-14(15)10-17/h2-10H,11H2,1H3

InChIKey

USZUSRQZXDALNJ-UHFFFAOYSA-N

Compound name

methyl 4-[(2-formylphenoxy)methyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 88
Patents: 270.0892 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]+	271.09648	159.4
[M+Na]+	293.07842	167.1
[M-H]-	269.08192	166.3
[M+NH4]+	288.12302	175.5
[M+K]+	309.05236	164.4
[M+H-H2O]+	253.08646	151.5
[M+HCOO]-	315.08740	183.4
[M+CH3COO]-	329.10305	197.0
[M+Na-2H]-	291.06387	163.8
[M]+	270.08865	163.6
[M]-	270.08975	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe