CID 94596

Acetic acid, [(3,5,6-trichloro-2-pyridinyl)oxy]-, methyl ester

Structural Information

Molecular Formula

C₈H₆Cl₃NO₃

SMILES

COC(=O)COC1=NC(=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C8H6Cl3NO3/c1-14-6(13)3-15-8-5(10)2-4(9)7(11)12-8/h2H,3H2,1H3

InChIKey

MNYBZEHWPRTNJY-UHFFFAOYSA-N

Compound name

methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 268.9413 Da
Monoisotopic Mass: 3.3
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]+	269.948576	145.3
[M+Na]+	291.930518	156.6
[M-H]-	267.934024	146.7
[M+NH4]+	286.975123	162.3
[M+K]+	307.904458	152.3
[M+H-H2O]+	251.938560	141.4
[M+HCOO]-	313.939501	153.6
[M+CH3COO]-	327.955151	193.6
[M+Na-2H]-	289.915966	148.8
[M]+	268.94075142	152.1
[M]-	268.94184858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe