CID 55290566

1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

CC12OCC(CO1)(CO2)N

InChI

InChI=1S/C6H11NO3/c1-5-8-2-6(7,3-9-5)4-10-5/h2-4,7H2,1H3

InChIKey

RWYSGSZSILQOIT-UHFFFAOYSA-N

Compound name

1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 145.0739 Da
Monoisotopic Mass: -1.3
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]+	146.08118	124.5
[M+Na]+	168.06312	130.8
[M-H]-	144.06662	123.5
[M+NH4]+	163.10772	149.6
[M+K]+	184.03706	133.7
[M+H-H2O]+	128.07116	120.1
[M+HCOO]-	190.07210	135.7
[M+CH3COO]-	204.08775	137.1
[M+Na-2H]-	166.04857	141.7
[M]+	145.07335	127.7
[M]-	145.07445	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe