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: 57
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	141.3
[M+Na]+	208.09442	144.3
[M-H]-	184.09792	142.4
[M+NH4]+	203.13902	159.4
[M+K]+	224.06836	143.4
[M+H-H2O]+	168.10246	135.4
[M+HCOO]-	230.10340	160.0
[M+CH3COO]-	244.11905	180.2
[M+Na-2H]-	206.07987	143.8
[M]+	185.10465	135.8
[M]-	185.10575	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe