CID 55287490

158182-89-9

Structural Information

Molecular Formula

C₆H₁₂N₂O

SMILES

C1CO[C@H]2CNC[C@H]2N1

InChI

InChI=1S/C6H12N2O/c1-2-9-6-4-7-3-5(6)8-1/h5-8H,1-4H2/t5-,6+/m1/s1

InChIKey

UMIZTIYZNFUATK-RITPCOANSA-N

Compound name

(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 128.09496 Da
Monoisotopic Mass: -1.1
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]+	129.10224	126.5
[M+Na]+	151.08418	131.7
[M-H]-	127.08768	125.0
[M+NH4]+	146.12878	145.6
[M+K]+	167.05812	130.2
[M+H-H2O]+	111.09222	120.1
[M+HCOO]-	173.09316	140.5
[M+CH3COO]-	187.10881	137.9
[M+Na-2H]-	149.06963	132.4
[M]+	128.09441	118.4
[M]-	128.09551	118.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe