CID 1133181

1337470-52-6

Structural Information

Molecular Formula

C₅H₁₁NO₂

SMILES

C1CO[C@H](CO1)CN

InChI

InChI=1S/C5H11NO2/c6-3-5-4-7-1-2-8-5/h5H,1-4,6H2/t5-/m0/s1

InChIKey

PREOONMJIVUPMI-YFKPBYRVSA-N

Compound name

[(2S)-1,4-dioxan-2-yl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 797
Patents: 117.07898 Da
Monoisotopic Mass: -1.2
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]+	118.086256	123.2
[M+Na]+	140.068198	128.3
[M-H]-	116.071704	127.0
[M+NH4]+	135.112803	142.2
[M+K]+	156.042138	130.4
[M+H-H2O]+	100.076240	117.6
[M+HCOO]-	162.077181	143.6
[M+CH3COO]-	176.092831	168.5
[M+Na-2H]-	138.053646	131.6
[M]+	117.07843142	119.6
[M]-	117.07952858	119.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe