CID 2081

Alaproclate

Structural Information

Molecular Formula

C₁₃H₁₈ClNO₂

SMILES

CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N

InChI

InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3

InChIKey

FZSPJBYOKQPKCD-UHFFFAOYSA-N

Compound name

[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 119
References: 2652
Patents: 255.1026 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]+	256.10988	158.1
[M+Na]+	278.09182	165.0
[M-H]-	254.09532	161.2
[M+NH4]+	273.13642	175.7
[M+K]+	294.06576	161.5
[M+H-H2O]+	238.09986	153.1
[M+HCOO]-	300.10080	174.4
[M+CH3COO]-	314.11645	197.0
[M+Na-2H]-	276.07727	160.6
[M]+	255.10205	160.6
[M]-	255.10315	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe