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: 144
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]+	254.019006	145.2
[M+Na]+	276.000948	155.9
[M-H]-	252.004454	144.2
[M+NH4]+	271.045553	162.3
[M+K]+	291.974888	152.0
[M+H-H2O]+	236.008990	137.3
[M+HCOO]-	298.009931	158.9
[M+CH3COO]-	312.025581	191.3
[M+Na-2H]-	273.986396	149.6
[M]+	253.01118142	145.8
[M]-	253.01227858	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe