CID 57339229

H4tyr

Structural Information

Molecular Formula

C₉H₁₅NO₃

SMILES

C1CC(C=CC1CC(C(=O)O)N)O

InChI

InChI=1S/C9H15NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1,3,6-8,11H,2,4-5,10H2,(H,12,13)

InChIKey

IDAZNKKJQCQDMT-UHFFFAOYSA-N

Compound name

2-amino-3-(4-hydroxycyclohex-2-en-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 185.1052 Da
Monoisotopic Mass: -2.5
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	141.4
[M+Na]+	208.09442	145.5
[M-H]-	184.09792	141.2
[M+NH4]+	203.13902	158.9
[M+K]+	224.06836	143.8
[M+H-H2O]+	168.10246	135.8
[M+HCOO]-	230.10340	159.2
[M+CH3COO]-	244.11905	179.5
[M+Na-2H]-	206.07987	142.5
[M]+	185.10465	135.5
[M]-	185.10575	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe