CID 14259254

(2s)-2-{[(4-chlorophenyl)methyl]amino}propanoic acid

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

C[C@@H](C(=O)O)NCC1=CC=C(C=C1)Cl

InChI

InChI=1S/C10H12ClNO2/c1-7(10(13)14)12-6-8-2-4-9(11)5-3-8/h2-5,7,12H,6H2,1H3,(H,13,14)/t7-/m0/s1

InChIKey

FBMVXXOKUYWDEC-ZETCQYMHSA-N

Compound name

(2S)-2-[(4-chlorophenyl)methylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 213.05565 Da
Monoisotopic Mass: -0.4
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]+	214.062926	144.4
[M+Na]+	236.044868	151.5
[M-H]-	212.048374	146.6
[M+NH4]+	231.089473	162.9
[M+K]+	252.018808	147.7
[M+H-H2O]+	196.052910	139.5
[M+HCOO]-	258.053851	162.3
[M+CH3COO]-	272.069501	186.4
[M+Na-2H]-	234.030316	148.2
[M]+	213.05510142	145.4
[M]-	213.05619858	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe