CID 287006

Dtxsid601335105

Structural Information

Molecular Formula

C₆H₁₀ClNO₃

SMILES

CC(=O)NC(CCl)C(=O)OC

InChI

InChI=1S/C6H10ClNO3/c1-4(9)8-5(3-7)6(10)11-2/h5H,3H2,1-2H3,(H,8,9)

InChIKey

IGKDMFMKAAPDDN-UHFFFAOYSA-N

Compound name

methyl 2-acetamido-3-chloropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 179.03493 Da
Monoisotopic Mass: 0.1
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]+	180.04221	135.2
[M+Na]+	202.02415	142.3
[M-H]-	178.02765	135.7
[M+NH4]+	197.06875	155.8
[M+K]+	217.99809	141.4
[M+H-H2O]+	162.03219	131.4
[M+HCOO]-	224.03313	153.8
[M+CH3COO]-	238.04878	181.2
[M+Na-2H]-	200.00960	138.4
[M]+	179.03438	138.4
[M]-	179.03548	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe