CID 173

8-amino-7-oxononanoic acid

Structural Information

Molecular Formula

C₉H₁₇NO₃

SMILES

CC(C(=O)CCCCCC(=O)O)N

InChI

InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)

InChIKey

GUAHPAJOXVYFON-UHFFFAOYSA-N

Compound name

8-amino-7-oxononanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 33
References: 16756
Patents: 187.12085 Da
Monoisotopic Mass: -2.2
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]+	188.12813	145.1
[M+Na]+	210.11007	149.6
[M-H]-	186.11357	143.0
[M+NH4]+	205.15467	163.2
[M+K]+	226.08401	148.8
[M+H-H2O]+	170.11811	139.6
[M+HCOO]-	232.11905	164.8
[M+CH3COO]-	246.13470	184.6
[M+Na-2H]-	208.09552	145.3
[M]+	187.12030	144.6
[M]-	187.12140	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe