CID 665664

99189-60-3

Structural Information

Molecular Formula

C₁₀H₁₇NO₃

SMILES

C1CCC(CC1)(CC(=O)N)CC(=O)O

InChI

InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)

InChIKey

QJGSJXLCJRXTRY-UHFFFAOYSA-N

Compound name

2-[1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 113
Patents: 199.12085 Da
Monoisotopic Mass: 1.2
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]+	200.12813	146.1
[M+Na]+	222.11007	149.6
[M-H]-	198.11357	146.7
[M+NH4]+	217.15467	165.3
[M+K]+	238.08401	148.3
[M+H-H2O]+	182.11811	141.1
[M+HCOO]-	244.11905	163.8
[M+CH3COO]-	258.13470	182.8
[M+Na-2H]-	220.09552	148.2
[M]+	199.12030	140.4
[M]-	199.12140	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe