CID 2734122

40137-22-2

Structural Information

Molecular Formula

C₄H₁₁NO₂

SMILES

CNCC(CO)O

InChI

InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3

InChIKey

WOMTYMDHLQTCHY-UHFFFAOYSA-N

Compound name

3-(methylamino)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3043
Patents: 105.07898 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]+	106.08626	121.7
[M+Na]+	128.06820	127.7
[M-H]-	104.07170	119.4
[M+NH4]+	123.11280	143.0
[M+K]+	144.04214	127.4
[M+H-H2O]+	88.076240	117.3
[M+HCOO]-	150.07718	143.5
[M+CH3COO]-	164.09283	165.4
[M+Na-2H]-	126.05365	127.5
[M]+	105.07843	119.7
[M]-	105.07953	119.7

Literature stripe

literature stripe

Patent stripe

patents stripe