CID 16787366

Methyl 2-(3-chloropropanamido)acetate

Structural Information

Molecular Formula

C₆H₁₀ClNO₃

SMILES

COC(=O)CNC(=O)CCCl

InChI

InChI=1S/C6H10ClNO3/c1-11-6(10)4-8-5(9)2-3-7/h2-4H2,1H3,(H,8,9)

InChIKey

AITRNJOBTPJCBI-UHFFFAOYSA-N

Compound name

methyl 2-(3-chloropropanoylamino)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 179.03493 Da
Monoisotopic Mass: 0.0
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	142.6
[M-H]-	178.02765	135.6
[M+NH4]+	197.06875	155.8
[M+K]+	217.99809	141.2
[M+H-H2O]+	162.03219	131.2
[M+HCOO]-	224.03313	154.8
[M+CH3COO]-	238.04878	180.3
[M+Na-2H]-	200.00960	139.6
[M]+	179.03438	139.0
[M]-	179.03548	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe