CID 41412

Dl-3-(p-chlorophenyl)-n-((2-methylpropoxy)carbonyl)alanine sodium salt

Structural Information

Molecular Formula

C₁₄H₁₈ClNO₄

SMILES

CC(C)COC(=O)NC(CC1=CC=C(C=C1)Cl)C(=O)O

InChI

InChI=1S/C14H18ClNO4/c1-9(2)8-20-14(19)16-12(13(17)18)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18)

InChIKey

DUOSCNNXUQBMIG-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 299.09244 Da
Monoisotopic Mass: 3.5
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]+	300.099716	166.8
[M+Na]+	322.081658	172.0
[M-H]-	298.085164	168.7
[M+NH4]+	317.126263	181.7
[M+K]+	338.055598	169.1
[M+H-H2O]+	282.089700	161.2
[M+HCOO]-	344.090641	182.2
[M+CH3COO]-	358.106291	202.3
[M+Na-2H]-	320.067106	166.3
[M]+	299.09189142	170.2
[M]-	299.09298858	170.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.