CID 54839

3-(dichloroamino)-3-methylbutanoic acid

Structural Information

Molecular Formula

C₅H₉Cl₂NO₂

SMILES

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

InChI

InChI=1S/C5H9Cl2NO2/c1-5(2,8(6)7)3-4(9)10/h3H2,1-2H3,(H,9,10)

InChIKey

DOROJKAARCRGPI-UHFFFAOYSA-N

Compound name

3-(dichloroamino)-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 185.00104 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]+	186.00832	133.8
[M+Na]+	207.99026	142.0
[M-H]-	183.99376	134.1
[M+NH4]+	203.03486	154.7
[M+K]+	223.96420	139.6
[M+H-H2O]+	167.99830	131.6
[M+HCOO]-	229.99924	146.7
[M+CH3COO]-	244.01489	182.6
[M+Na-2H]-	205.97571	138.8
[M]+	185.00049	137.1
[M]-	185.00159	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe