CID 449101

Tetrahydrooxazine

Structural Information

Molecular Formula

C₅H₁₁NO₄

SMILES

C1[C@H]([C@@H]([C@H](ON1)CO)O)O

InChI

InChI=1S/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1

InChIKey

KHVCOYGKHDJPBZ-WDCZJNDASA-N

Compound name

(4R,5S,6R)-6-(hydroxymethyl)oxazinane-4,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 4023
Patents: 149.0688 Da
Monoisotopic Mass: -1.7
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]+	150.076076	130.6
[M+Na]+	172.058018	136.6
[M-H]-	148.061524	127.9
[M+NH4]+	167.102623	146.5
[M+K]+	188.031958	135.5
[M+H-H2O]+	132.066060	125.3
[M+HCOO]-	194.067001	144.6
[M+CH3COO]-	208.082651	163.6
[M+Na-2H]-	170.043466	135.4
[M]+	149.06825142	125.0
[M]-	149.06934858	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe