CID 3701510

4-{[(4-chlorophenyl)methyl]amino}butanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₂

SMILES

C1=CC(=CC=C1CNCCCC(=O)O)Cl

InChI

InChI=1S/C11H14ClNO2/c12-10-5-3-9(4-6-10)8-13-7-1-2-11(14)15/h3-6,13H,1-2,7-8H2,(H,14,15)

InChIKey

WWKRYTDDSNGEAB-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methylamino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 227.0713 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]+	228.078576	148.9
[M+Na]+	250.060518	155.8
[M-H]-	226.064024	150.8
[M+NH4]+	245.105123	166.9
[M+K]+	266.034458	151.3
[M+H-H2O]+	210.068560	143.6
[M+HCOO]-	272.069501	167.4
[M+CH3COO]-	286.085151	188.6
[M+Na-2H]-	248.045966	153.4
[M]+	227.07075142	150.8
[M]-	227.07184858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe