CID 138012134

2241140-50-9

Structural Information

Molecular Formula

C₁₁H₁₇NO₄

SMILES

C1COCCC12C3(CC(C3)(O2)CN)C(=O)O

InChI

InChI=1S/C11H17NO4/c12-7-9-5-10(6-9,8(13)14)11(16-9)1-3-15-4-2-11/h1-7,12H2,(H,13,14)

InChIKey

BTWTZTNJMZYGAE-UHFFFAOYSA-N

Compound name

1-(aminomethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.11575 Da
Monoisotopic Mass: -3.4
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]+	228.123026	151.7
[M+Na]+	250.104968	155.5
[M-H]-	226.108474	154.4
[M+NH4]+	245.149573	171.6
[M+K]+	266.078908	158.0
[M+H-H2O]+	210.113010	145.6
[M+HCOO]-	272.113951	163.4
[M+CH3COO]-	286.129601	162.4
[M+Na-2H]-	248.090416	159.7
[M]+	227.11520142	161.5
[M]-	227.11629858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.