CID 130171

90764-56-0

Structural Information

Molecular Formula

C₈H₁₅IN₂O₃

SMILES

C(CCNC(=O)CI)C[C@@H](C(=O)O)N

InChI

InChI=1S/C8H15IN2O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1

InChIKey

PEVDSQTZJOGTKZ-LURJTMIESA-N

Compound name

(2S)-2-amino-6-[(2-iodoacetyl)amino]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 147
Patents: 314.01273 Da
Monoisotopic Mass: -2.1
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]+	315.02001	162.8
[M+Na]+	337.00195	160.6
[M+NH4]+	332.04655	163.0
[M+K]+	352.97589	160.8
[M-H]-	313.00545	154.0
[M+Na-2H]-	334.98740	149.7
[M]+	314.01218	158.2
[M]-	314.01328	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe