CID 2782711

343604-24-0

Structural Information

Molecular Formula

C₁₄H₉F₃O

SMILES

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

InChI

InChI=1S/C14H9F3O/c15-14(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-18/h1-9H

InChIKey

JLQBHCYLEQJWCE-UHFFFAOYSA-N

Compound name

3-[4-(trifluoromethyl)phenyl]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 102
Patents: 250.06055 Da
Monoisotopic Mass: 4.1
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]+	251.06783	150.8
[M+Na]+	273.04977	160.3
[M-H]-	249.05327	154.1
[M+NH4]+	268.09437	168.0
[M+K]+	289.02371	155.4
[M+H-H2O]+	233.05781	141.4
[M+HCOO]-	295.05875	170.8
[M+CH3COO]-	309.07440	193.4
[M+Na-2H]-	271.03522	156.2
[M]+	250.06000	147.4
[M]-	250.06110	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe