CID 5097335

281234-49-9

Structural Information

Molecular Formula

C₁₅H₁₂O₃

SMILES

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

InChI

InChI=1S/C15H12O3/c1-18-15(17)14-4-2-3-13(9-14)12-7-5-11(10-16)6-8-12/h2-10H,1H3

InChIKey

RSHKDQKNWSRIRC-UHFFFAOYSA-N

Compound name

methyl 3-(4-formylphenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 240.07864 Da
Monoisotopic Mass: 3.5
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]+	241.08592	152.7
[M+Na]+	263.06786	167.7
[M+NH4]+	258.11246	160.9
[M+K]+	279.04180	160.2
[M-H]-	239.07136	156.8
[M+Na-2H]-	261.05331	161.9
[M]+	240.07809	156.1
[M]-	240.07919	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe