CID 105411

67329-11-7

Structural Information

Molecular Formula

C₅H₈Cl₂O₂

SMILES

CC(CCl)(CCl)C(=O)O

InChI

InChI=1S/C5H8Cl2O2/c1-5(2-6,3-7)4(8)9/h2-3H2,1H3,(H,8,9)

InChIKey

DDSPBKFTRPWDLI-UHFFFAOYSA-N

Compound name

3-chloro-2-(chloromethyl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 60
Patents: 169.99013 Da
Monoisotopic Mass: 1.3
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]+	170.99741	130.8
[M+Na]+	192.97935	141.7
[M+NH4]+	188.02395	138.5
[M+K]+	208.95329	136.8
[M-H]-	168.98285	128.7
[M+Na-2H]-	190.96480	134.3
[M]+	169.98958	132.1
[M]-	169.99068	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe