CID 2733671

(s)-3-(tert-butylamino)propane-1,2-diol

Structural Information

Molecular Formula

C₇H₁₇NO₂

SMILES

CC(C)(C)NC[C@@H](CO)O

InChI

InChI=1S/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3/t6-/m0/s1

InChIKey

JWBMVCAZXJMSOX-LURJTMIESA-N

Compound name

(2S)-3-(tert-butylamino)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 386
Patents: 147.12593 Da
Monoisotopic Mass: -0.5
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]+	148.133206	135.4
[M+Na]+	170.115148	140.7
[M-H]-	146.118654	132.9
[M+NH4]+	165.159753	155.3
[M+K]+	186.089088	140.1
[M+H-H2O]+	130.123190	131.3
[M+HCOO]-	192.124131	154.8
[M+CH3COO]-	206.139781	174.2
[M+Na-2H]-	168.100596	140.4
[M]+	147.12538142	134.0
[M]-	147.12647858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe