CID 58648761

Rac-(3r,4r)-oxane-3,4-diamine

Structural Information

Molecular Formula

C₅H₁₂N₂O

SMILES

C1COC[C@@H]([C@@H]1N)N

InChI

InChI=1S/C5H12N2O/c6-4-1-2-8-3-5(4)7/h4-5H,1-3,6-7H2/t4-,5+/m1/s1

InChIKey

XCTKAHMUXCKXID-UHNVWZDZSA-N

Compound name

(3R,4R)-oxane-3,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 116.09496 Da
Monoisotopic Mass: -1.5
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]+	117.102236	123.6
[M+Na]+	139.084178	128.9
[M-H]-	115.087684	126.6
[M+NH4]+	134.128783	143.7
[M+K]+	155.058118	129.2
[M+H-H2O]+	99.092220	118.0
[M+HCOO]-	161.093161	145.1
[M+CH3COO]-	175.108811	171.8
[M+Na-2H]-	137.069626	129.6
[M]+	116.09441142	116.6
[M]-	116.09550858	116.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe