CID 108432

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

Structural Information

Molecular Formula

C₇H₁₇NO₂

SMILES

CCCCNCC(CO)O

InChI

InChI=1S/C7H17NO2/c1-2-3-4-8-5-7(10)6-9/h7-10H,2-6H2,1H3

InChIKey

LWIPMLPWRZUQQH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 147.12593 Da
Monoisotopic Mass: -0.3
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	135.3
[M+Na]+	170.115148	140.1
[M-H]-	146.118654	132.5
[M+NH4]+	165.159753	155.0
[M+K]+	186.089088	139.1
[M+H-H2O]+	130.123190	130.4
[M+HCOO]-	192.124131	156.2
[M+CH3COO]-	206.139781	174.6
[M+Na-2H]-	168.100596	139.6
[M]+	147.12538142	134.5
[M]-	147.12647858	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe