CID 147412

Hexahydrohippurate

Structural Information

Molecular Formula

C₉H₁₅NO₃

SMILES

C1CCC(CC1)C(=O)NCC(=O)O

InChI

InChI=1S/C9H15NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h7H,1-6H2,(H,10,13)(H,11,12)

InChIKey

ROXXNENGCGLRSW-UHFFFAOYSA-N

Compound name

2-(cyclohexanecarbonylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 51
Patents: 185.1052 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]+	186.11248	141.9
[M+Na]+	208.09442	149.2
[M+NH4]+	203.13902	148.5
[M+K]+	224.06836	145.4
[M-H]-	184.09792	141.9
[M+Na-2H]-	206.07987	144.5
[M]+	185.10465	142.3
[M]-	185.10575	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe