CID 101409750

Medicanine

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

C1CN(C1C(=O)O)CCCO

InChI

InChI=1S/C7H13NO3/c9-5-1-3-8-4-2-6(8)7(10)11/h6,9H,1-5H2,(H,10,11)

InChIKey

ROVDTLLPFWAZJC-UHFFFAOYSA-N

Compound name

1-(3-hydroxypropyl)azetidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 159.08954 Da
Monoisotopic Mass: -2.6
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]+	160.096816	134.5
[M+Na]+	182.078758	139.3
[M-H]-	158.082264	133.7
[M+NH4]+	177.123363	146.1
[M+K]+	198.052698	141.3
[M+H-H2O]+	142.086800	123.6
[M+HCOO]-	204.087741	151.7
[M+CH3COO]-	218.103391	176.3
[M+Na-2H]-	180.064206	137.6
[M]+	159.08899142	141.8
[M]-	159.09008858	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe