CID 12991584

76385-50-7

Structural Information

Molecular Formula

C₈H₁₂ClNO₅

SMILES

COC(=O)C[C@@H](C(=O)OC)NC(=O)CCl

InChI

InChI=1S/C8H12ClNO5/c1-14-7(12)3-5(8(13)15-2)10-6(11)4-9/h5H,3-4H2,1-2H3,(H,10,11)/t5-/m0/s1

InChIKey

CKYSSPLTBKXLFB-YFKPBYRVSA-N

Compound name

dimethyl (2S)-2-[(2-chloroacetyl)amino]butanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 237.0404 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]+	238.04768	147.3
[M+Na]+	260.02962	153.7
[M-H]-	236.03312	147.7
[M+NH4]+	255.07422	165.4
[M+K]+	276.00356	153.3
[M+H-H2O]+	220.03766	143.0
[M+HCOO]-	282.03860	165.1
[M+CH3COO]-	296.05425	190.7
[M+Na-2H]-	258.01507	148.6
[M]+	237.03985	152.9
[M]-	237.04095	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe