CID 4369560

Phenylalanylmethylchloride

Structural Information

Molecular Formula

C₁₀H₁₂ClNO

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)CCl)N

InChI

InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1

InChIKey

CNNSBPMDYXZFTQ-VIFPVBQESA-N

Compound name

(3S)-3-amino-1-chloro-4-phenylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 105
Patents: 197.06075 Da
Monoisotopic Mass: 1.7
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]+	198.068026	142.2
[M+Na]+	220.049968	148.9
[M-H]-	196.053474	145.0
[M+NH4]+	215.094573	161.6
[M+K]+	236.023908	145.1
[M+H-H2O]+	180.058010	137.1
[M+HCOO]-	242.058951	160.8
[M+CH3COO]-	256.074601	185.2
[M+Na-2H]-	218.035416	146.1
[M]+	197.06020142	142.3
[M]-	197.06129858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe