CID 43608622

Methyl 3-[(oxan-4-yl)amino]propanoate

Structural Information

Molecular Formula

C₉H₁₇NO₃

SMILES

COC(=O)CCNC1CCOCC1

InChI

InChI=1S/C9H17NO3/c1-12-9(11)2-5-10-8-3-6-13-7-4-8/h8,10H,2-7H2,1H3

InChIKey

PGIDVGDAPLULBT-UHFFFAOYSA-N

Compound name

methyl 3-(oxan-4-ylamino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 187.12085 Da
Monoisotopic Mass: 0.6
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]+	188.12813	142.4
[M+Na]+	210.11007	145.8
[M-H]-	186.11357	145.4
[M+NH4]+	205.15467	160.0
[M+K]+	226.08401	146.8
[M+H-H2O]+	170.11811	135.9
[M+HCOO]-	232.11905	162.6
[M+CH3COO]-	246.13470	182.7
[M+Na-2H]-	208.09552	147.6
[M]+	187.12030	140.7
[M]-	187.12140	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe