CID 9920449

1485427-12-0

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

C1COCCC1(CN)C(=O)O

InChI

InChI=1S/C7H13NO3/c8-5-7(6(9)10)1-3-11-4-2-7/h1-5,8H2,(H,9,10)

InChIKey

MOQXTRBNZFLFOF-UHFFFAOYSA-N

Compound name

4-(aminomethyl)oxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 159.08954 Da
Monoisotopic Mass: -3.3
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	133.7
[M+Na]+	182.078758	138.5
[M-H]-	158.082264	135.5
[M+NH4]+	177.123363	153.5
[M+K]+	198.052698	139.0
[M+H-H2O]+	142.086800	128.9
[M+HCOO]-	204.087741	152.4
[M+CH3COO]-	218.103391	173.7
[M+Na-2H]-	180.064206	139.7
[M]+	159.08899142	128.9
[M]-	159.09008858	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe