CID 53393182

5-bromo-2-methoxy-3-(trifluoromethyl)pyridine

Structural Information

Molecular Formula

C₇H₅BrF₃NO

SMILES

COC1=C(C=C(C=N1)Br)C(F)(F)F

InChI

InChI=1S/C7H5BrF3NO/c1-13-6-5(7(9,10)11)2-4(8)3-12-6/h2-3H,1H3

InChIKey

ZIOFHXRZJCIBCO-UHFFFAOYSA-N

Compound name

5-bromo-2-methoxy-3-(trifluoromethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 254.95065 Da
Monoisotopic Mass: 2.7
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]+	255.957926	143.9
[M+Na]+	277.939868	157.6
[M-H]-	253.943374	146.0
[M+NH4]+	272.984473	163.8
[M+K]+	293.913808	146.6
[M+H-H2O]+	237.947910	141.8
[M+HCOO]-	299.948851	161.0
[M+CH3COO]-	313.964501	190.2
[M+Na-2H]-	275.925316	151.3
[M]+	254.95010142	160.3
[M]-	254.95119858	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe