CID 59834819

917396-38-4

Structural Information

Molecular Formula

C₈H₇ClF₃NO

SMILES

COC1=C(C=CC(=N1)C(F)(F)F)CCl

InChI

InChI=1S/C8H7ClF3NO/c1-14-7-5(4-9)2-3-6(13-7)8(10,11)12/h2-3H,4H2,1H3

InChIKey

KUBNMKJHVGZTRK-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-2-methoxy-6-(trifluoromethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 225.01683 Da
Monoisotopic Mass: 2.5
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]+	226.02411	139.3
[M+Na]+	248.00605	150.4
[M-H]-	224.00955	138.2
[M+NH4]+	243.05065	157.6
[M+K]+	263.97999	146.3
[M+H-H2O]+	208.01409	131.5
[M+HCOO]-	270.01503	153.7
[M+CH3COO]-	284.03068	187.0
[M+Na-2H]-	245.99150	145.2
[M]+	225.01628	139.4
[M]-	225.01738	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe