CID 71303670

944904-60-3

Structural Information

Molecular Formula

C₇H₃BrF₃NO

SMILES

C1=C(C(=CN=C1C(F)(F)F)Br)C=O

InChI

InChI=1S/C7H3BrF3NO/c8-5-2-12-6(7(9,10)11)1-4(5)3-13/h1-3H

InChIKey

XCBNWMWTBYJFKY-UHFFFAOYSA-N

Compound name

5-bromo-2-(trifluoromethyl)pyridine-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 252.93501 Da
Monoisotopic Mass: 1.9
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]+	253.94229	142.2
[M+Na]+	275.92423	156.2
[M-H]-	251.92773	144.3
[M+NH4]+	270.96883	162.1
[M+K]+	291.89817	144.6
[M+H-H2O]+	235.93227	140.2
[M+HCOO]-	297.93321	159.6
[M+CH3COO]-	311.94886	189.4
[M+Na-2H]-	273.90968	149.7
[M]+	252.93446	158.0
[M]-	252.93556	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe