CID 321169

N-chloroacetyl-dl-isoleucine

Structural Information

Molecular Formula

C₈H₁₄ClNO₃

SMILES

CCC(C)C(C(=O)O)NC(=O)CCl

InChI

InChI=1S/C8H14ClNO3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)

InChIKey

HEZNGQNQHGVQLO-UHFFFAOYSA-N

Compound name

2-[(2-chloroacetyl)amino]-3-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 207.06622 Da
Monoisotopic Mass: 0.8
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	144.8
[M+Na]+	230.05544	150.4
[M-H]-	206.05894	143.6
[M+NH4]+	225.10004	163.4
[M+K]+	246.02938	148.6
[M+H-H2O]+	190.06348	140.9
[M+HCOO]-	252.06442	160.3
[M+CH3COO]-	266.08007	186.3
[M+Na-2H]-	228.04089	145.1
[M]+	207.06567	146.3
[M]-	207.06677	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe