CID 306113

Chloroacetyl-dl-norleucine

Structural Information

Molecular Formula

C₈H₁₄ClNO₃

SMILES

CCCCC(C(=O)O)NC(=O)CCl

InChI

InChI=1S/C8H14ClNO3/c1-2-3-4-6(8(12)13)10-7(11)5-9/h6H,2-5H2,1H3,(H,10,11)(H,12,13)

InChIKey

NTOGPWIZAGBRID-UHFFFAOYSA-N

Compound name

2-[(2-chloroacetyl)amino]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 207.06622 Da
Monoisotopic Mass: 1.6
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]+	208.07350	144.9
[M+Na]+	230.05544	150.7
[M-H]-	206.05894	143.6
[M+NH4]+	225.10004	163.6
[M+K]+	246.02938	148.4
[M+H-H2O]+	190.06348	140.9
[M+HCOO]-	252.06442	161.4
[M+CH3COO]-	266.08007	185.3
[M+Na-2H]-	228.04089	146.5
[M]+	207.06567	147.1
[M]-	207.06677	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe