CID 2733506

L-nil

Structural Information

Molecular Formula

C₈H₁₇N₃O₂

SMILES

CC(=NCCCC[C@@H](C(=O)O)N)N

InChI

InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1

InChIKey

ONYFNWIHJBLQKE-ZETCQYMHSA-N

Compound name

(2S)-2-amino-6-(1-aminoethylideneamino)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 321
References: 1640
Patents: 187.13208 Da
Monoisotopic Mass: -3.1
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]+	188.13936	145.2
[M+Na]+	210.12130	148.9
[M-H]-	186.12480	144.1
[M+NH4]+	205.16590	163.1
[M+K]+	226.09524	148.6
[M+H-H2O]+	170.12934	138.8
[M+HCOO]-	232.13028	167.9
[M+CH3COO]-	246.14593	191.1
[M+Na-2H]-	208.10675	145.7
[M]+	187.13153	142.1
[M]-	187.13263	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe