CID 317001

1094598-19-2

Structural Information

Molecular Formula

C₇H₁₅NO₂

SMILES

CC(C)NCCCC(=O)O

InChI

InChI=1S/C7H15NO2/c1-6(2)8-5-3-4-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)

InChIKey

SMCBROTVHCSQQT-UHFFFAOYSA-N

Compound name

4-(propan-2-ylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 145.11028 Da
Monoisotopic Mass: -1.8
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]+	146.117556	133.9
[M+Na]+	168.099498	139.2
[M-H]-	144.103004	132.6
[M+NH4]+	163.144103	154.2
[M+K]+	184.073438	138.9
[M+H-H2O]+	128.107540	128.9
[M+HCOO]-	190.108481	155.5
[M+CH3COO]-	204.124131	177.1
[M+Na-2H]-	166.084946	137.4
[M]+	145.10973142	133.6
[M]-	145.11082858	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe