CID 66090714

4-amino-3-(4-chlorophenyl)-4-methylpentanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₂

SMILES

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

InChI

InChI=1S/C12H16ClNO2/c1-12(2,14)10(7-11(15)16)8-3-5-9(13)6-4-8/h3-6,10H,7,14H2,1-2H3,(H,15,16)

InChIKey

MEIXRUWEWJUTFS-UHFFFAOYSA-N

Compound name

4-amino-3-(4-chlorophenyl)-4-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.08696 Da
Monoisotopic Mass: -0.5
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]+	242.094236	153.6
[M+Na]+	264.076178	160.3
[M-H]-	240.079684	155.4
[M+NH4]+	259.120783	170.9
[M+K]+	280.050118	156.2
[M+H-H2O]+	224.084220	149.0
[M+HCOO]-	286.085161	168.7
[M+CH3COO]-	300.100811	192.2
[M+Na-2H]-	262.061626	156.1
[M]+	241.08641142	153.9
[M]-	241.08750858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.