CID 25918929

847446-85-9

Structural Information

Molecular Formula

C₁₃H₈F₃NO

SMILES

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

InChI

InChI=1S/C13H8F3NO/c14-13(15,16)11-2-1-7-17-12(11)10-5-3-9(8-18)4-6-10/h1-8H

InChIKey

NBWILOUASOAOPH-UHFFFAOYSA-N

Compound name

4-[3-(trifluoromethyl)-2-pyridinyl]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 251.0558 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]+	252.063076	151.1
[M+Na]+	274.045018	161.1
[M-H]-	250.048524	153.1
[M+NH4]+	269.089623	166.9
[M+K]+	290.018958	156.1
[M+H-H2O]+	234.053060	140.9
[M+HCOO]-	296.054001	170.1
[M+CH3COO]-	310.069651	193.0
[M+Na-2H]-	272.030466	157.2
[M]+	251.05525142	147.9
[M]-	251.05634858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe