CID 2782712

4'-trifluoromethylbiphenyl-4-carboxaldehyde

Structural Information

Molecular Formula

C₁₄H₉F₃O

SMILES

C1=CC(=CC=C1C=O)C2=CC=C(C=C2)C(F)(F)F

InChI

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

InChIKey

HIMSXOOFWOOYFK-UHFFFAOYSA-N

Compound name

4-[4-(trifluoromethyl)phenyl]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 287
Patents: 250.06055 Da
Monoisotopic Mass: 3.9
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]+	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