CID 22013558

128073-16-5

Structural Information

Molecular Formula

C₉H₇ClF₃NO₂

SMILES

CCOC(=O)C1=C(C=C(C=N1)C(F)(F)F)Cl

InChI

InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)7-6(10)3-5(4-14-7)9(11,12)13/h3-4H,2H2,1H3

InChIKey

COMQYNZHBCNPNW-UHFFFAOYSA-N

Compound name

ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 152
Patents: 253.01173 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]+	254.01901	151.3
[M+Na]+	276.00095	161.0
[M+NH4]+	271.04555	156.1
[M+K]+	291.97489	156.2
[M-H]-	252.00445	147.1
[M+Na-2H]-	273.98640	154.8
[M]+	253.01118	151.4
[M]-	253.01228	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe