CID 110857

6452-57-9

Structural Information

Molecular Formula

C₆H₁₅NO₂

SMILES

CC(C)NCC(CO)O

InChI

InChI=1S/C6H15NO2/c1-5(2)7-3-6(9)4-8/h5-9H,3-4H2,1-2H3

InChIKey

YKBZGEJJKPNRSI-UHFFFAOYSA-N

Compound name

3-(propan-2-ylamino)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 225
Patents: 133.11028 Da
Monoisotopic Mass: -0.7
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]+	134.11756	131.5
[M+Na]+	156.09950	136.4
[M-H]-	132.10300	128.9
[M+NH4]+	151.14410	151.6
[M+K]+	172.07344	136.2
[M+H-H2O]+	116.10754	126.8
[M+HCOO]-	178.10848	151.7
[M+CH3COO]-	192.12413	172.4
[M+Na-2H]-	154.08495	134.9
[M]+	133.10973	129.6
[M]-	133.11083	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe