CID 43119077

1152568-81-4

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

C1COCCC1(CN)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C13H17NO3/c14-8-13(3-5-15-6-4-13)10-1-2-11-12(7-10)17-9-16-11/h1-2,7H,3-6,8-9,14H2

InChIKey

CHEZMMVHADBLRW-UHFFFAOYSA-N

Compound name

[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.12085 Da
Monoisotopic Mass: 1.2
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]+	236.12813	151.5
[M+Na]+	258.11007	157.2
[M-H]-	234.11357	159.8
[M+NH4]+	253.15467	169.0
[M+K]+	274.08401	157.8
[M+H-H2O]+	218.11811	145.5
[M+HCOO]-	280.11905	169.2
[M+CH3COO]-	294.13470	163.7
[M+Na-2H]-	256.09552	158.6
[M]+	235.12030	149.4
[M]-	235.12140	149.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.