CID 2783286

1736-56-7

Structural Information

Molecular Formula

C₉H₅F₃O₂

SMILES

C1=CC(=CC=C1C(=O)C=O)C(F)(F)F

InChI

InChI=1S/C9H5F3O2/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-5H

InChIKey

BGOMXTCPIUNFKR-UHFFFAOYSA-N

Compound name

2-oxo-2-[4-(trifluoromethyl)phenyl]acetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 202.02417 Da
Monoisotopic Mass: 2.9
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]+	203.03145	145.4
[M+Na]+	225.01339	154.6
[M+NH4]+	220.05799	150.6
[M+K]+	240.98733	149.7
[M-H]-	201.01689	141.7
[M+Na-2H]-	222.99884	149.2
[M]+	202.02362	145.3
[M]-	202.02472	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe