CID 45273571

Formylchromone

Structural Information

Molecular Formula

C₂₂H₁₄O₃

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC4=C(C=C3)C(=O)C(=CO4)C=O

InChI

InChI=1S/C22H14O3/c23-13-19-14-25-21-12-18(10-11-20(21)22(19)24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-14H

InChIKey

LWZMEMOPULJQIN-UHFFFAOYSA-N

Compound name

4-oxo-7-(4-phenylphenyl)chromene-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 32
References: 21
Patents: 326.0943 Da
Monoisotopic Mass: 4.5
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]+	327.10158	176.0
[M+Na]+	349.08352	185.9
[M-H]-	325.08702	187.9
[M+NH4]+	344.12812	189.2
[M+K]+	365.05746	181.0
[M+H-H2O]+	309.09156	166.1
[M+HCOO]-	371.09250	198.4
[M+CH3COO]-	385.10815	188.3
[M+Na-2H]-	347.06897	182.7
[M]+	326.09375	178.5
[M]-	326.09485	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe