CID 68271608

2245360-59-0

Structural Information

Molecular Formula

C₇H₁₄N₂O

SMILES

CN1C[C@H]2[C@@H](C1)OCCN2

InChI

InChI=1S/C7H14N2O/c1-9-4-6-7(5-9)10-3-2-8-6/h6-8H,2-5H2,1H3/t6-,7+/m0/s1

InChIKey

HBQXTZXLQBSTCJ-NKWVEPMBSA-N

Compound name

(4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 142.11061 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]+	143.11789	130.8
[M+Na]+	165.09983	136.9
[M-H]-	141.10333	130.9
[M+NH4]+	160.14443	150.4
[M+K]+	181.07377	136.1
[M+H-H2O]+	125.10787	124.3
[M+HCOO]-	187.10881	146.0
[M+CH3COO]-	201.12446	142.8
[M+Na-2H]-	163.08528	135.9
[M]+	142.11006	125.3
[M]-	142.11116	125.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe