CID 28830294

3-(pentylamino)propanoic acid hydrochloride

Structural Information

Molecular Formula

C₈H₁₇NO₂

SMILES

CCCCCNCCC(=O)O

InChI

InChI=1S/C8H17NO2/c1-2-3-4-6-9-7-5-8(10)11/h9H,2-7H2,1H3,(H,10,11)

InChIKey

HLIKIPDETHLRHM-UHFFFAOYSA-N

Compound name

3-(pentylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 197
Patents: 159.12593 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]+	160.133206	137.8
[M+Na]+	182.115148	142.9
[M-H]-	158.118654	136.3
[M+NH4]+	177.159753	157.7
[M+K]+	198.089088	142.0
[M+H-H2O]+	142.123190	132.6
[M+HCOO]-	204.124131	160.1
[M+CH3COO]-	218.139781	179.3
[M+Na-2H]-	180.100596	142.2
[M]+	159.12538142	138.6
[M]-	159.12647858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe