CID 51931

73623-42-4

Structural Information

Molecular Formula

C₁₃H₁₉NO₂

SMILES

CCC(CC)OC(=O)C(C1=CC=CC=C1)N

InChI

InChI=1S/C13H19NO2/c1-3-11(4-2)16-13(15)12(14)10-8-6-5-7-9-10/h5-9,11-12H,3-4,14H2,1-2H3

InChIKey

IBEHJZZYHVSUMX-UHFFFAOYSA-N

Compound name

pentan-3-yl 2-amino-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 221.14159 Da
Monoisotopic Mass: 2.8
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]+	222.148866	153.9
[M+Na]+	244.130808	158.2
[M-H]-	220.134314	156.3
[M+NH4]+	239.175413	171.3
[M+K]+	260.104748	156.8
[M+H-H2O]+	204.138850	147.1
[M+HCOO]-	266.139791	175.1
[M+CH3COO]-	280.155441	192.7
[M+Na-2H]-	242.116256	155.3
[M]+	221.14104142	153.6
[M]-	221.14213858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe