CID 3407206

2-(4-(trifluoromethoxy)phenyl)malonaldehyde

Structural Information

Molecular Formula

C₁₀H₇F₃O₃

SMILES

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

InChI

InChI=1S/C10H7F3O3/c11-10(12,13)16-9-3-1-7(2-4-9)8(5-14)6-15/h1-6,8H

InChIKey

XPCIZTVZSLNGCF-UHFFFAOYSA-N

Compound name

2-[4-(trifluoromethoxy)phenyl]propanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 232.03473 Da
Monoisotopic Mass: 2.2
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]+	233.04201	143.2
[M+Na]+	255.02395	152.0
[M-H]-	231.02745	143.2
[M+NH4]+	250.06855	161.1
[M+K]+	270.99789	149.8
[M+H-H2O]+	215.03199	135.0
[M+HCOO]-	277.03293	162.8
[M+CH3COO]-	291.04858	188.5
[M+Na-2H]-	253.00940	148.0
[M]+	232.03418	142.1
[M]-	232.03528	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe