CID 4325150

144291-47-4

Structural Information

Molecular Formula

C₁₅H₁₂O₃

SMILES

COC(=O)C1=CC=CC=C1C2=CC=C(C=C2)C=O

InChI

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

InChIKey

MNUSHZDUHWBMSZ-UHFFFAOYSA-N

Compound name

methyl 2-(4-formylphenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
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	151.5
[M+Na]+	263.06786	159.8
[M-H]-	239.07136	158.7
[M+NH4]+	258.11246	169.0
[M+K]+	279.04180	156.8
[M+H-H2O]+	223.07590	144.1
[M+HCOO]-	285.07684	175.6
[M+CH3COO]-	299.09249	192.0
[M+Na-2H]-	261.05331	156.5
[M]+	240.07809	153.9
[M]-	240.07919	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe