CID 6418

Dalapon

Structural Information

Molecular Formula

C₃H₄Cl₂O₂

SMILES

CC(C(=O)O)(Cl)Cl

InChI

InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)

InChIKey

NDUPDOJHUQKPAG-UHFFFAOYSA-N

Compound name

2,2-dichloropropanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 20
References: 30823
Patents: 141.95883 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]+	142.966106	120.1
[M+Na]+	164.948048	129.8
[M-H]-	140.951554	119.4
[M+NH4]+	159.992653	142.4
[M+K]+	180.921988	126.6
[M+H-H2O]+	124.956090	119.0
[M+HCOO]-	186.957031	132.1
[M+CH3COO]-	200.972681	168.5
[M+Na-2H]-	162.933496	126.8
[M]+	141.95828142	122.0
[M]-	141.95937858	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe