CID 17384

Schembl6409790

Structural Information

Molecular Formula

C₈H₆Cl₂O₃

SMILES

C1=CC(=C(C=C1Cl)Cl)OC(=O)CO

InChI

InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-8(12)4-11/h1-3,11H,4H2

InChIKey

PJKDLKSTPGBBMQ-UHFFFAOYSA-N

Compound name

(2,4-dichlorophenyl) 2-hydroxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 219.9694 Da
Monoisotopic Mass: 2.0
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]+	220.976676	137.3
[M+Na]+	242.958618	147.7
[M-H]-	218.962124	139.8
[M+NH4]+	238.003223	156.8
[M+K]+	258.932558	143.2
[M+H-H2O]+	202.966660	134.2
[M+HCOO]-	264.967601	151.1
[M+CH3COO]-	278.983251	182.0
[M+Na-2H]-	240.944066	142.0
[M]+	219.96885142	141.8
[M]-	219.96994858	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe