CID 25246

2,3-dichloroisobutyric acid

Structural Information

Molecular Formula

C₄H₆Cl₂O₂

SMILES

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

InChI

InChI=1S/C4H6Cl2O2/c1-4(6,2-5)3(7)8/h2H2,1H3,(H,7,8)

InChIKey

LRGIIZXVSULULZ-UHFFFAOYSA-N

Compound name

2,3-dichloro-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7547
Patents: 155.97449 Da
Monoisotopic Mass: 1.2
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]+	156.98177	124.8
[M+Na]+	178.96371	134.1
[M-H]-	154.96721	123.9
[M+NH4]+	174.00831	146.5
[M+K]+	194.93765	130.7
[M+H-H2O]+	138.97175	123.5
[M+HCOO]-	200.97269	136.5
[M+CH3COO]-	214.98834	171.5
[M+Na-2H]-	176.94916	130.9
[M]+	155.97394	127.1
[M]-	155.97504	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe