CID 12216089

244189-70-6

Structural Information

Molecular Formula

C₆H₁₃NO₂

SMILES

CC(C)NCCC(=O)O

InChI

InChI=1S/C6H13NO2/c1-5(2)7-4-3-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)

InChIKey

AKSSCYRRVNHNDF-UHFFFAOYSA-N

Compound name

3-(propan-2-ylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 219
Patents: 131.09464 Da
Monoisotopic Mass: -2.2
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]+	132.101916	129.2
[M+Na]+	154.083858	135.0
[M-H]-	130.087364	128.2
[M+NH4]+	149.128463	150.2
[M+K]+	170.057798	135.0
[M+H-H2O]+	114.091900	124.5
[M+HCOO]-	176.092841	151.2
[M+CH3COO]-	190.108491	174.1
[M+Na-2H]-	152.069306	133.3
[M]+	131.09409142	128.6
[M]-	131.09518858	128.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe