CID 99625

Sl-01

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₃

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)CCl)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1

InChIKey

OYHLRJGDELITAF-INIZCTEOSA-N

Compound name

benzyl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 34
References: 151
Patents: 331.09753 Da
Monoisotopic Mass: 3.8
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]+	332.10481	176.8
[M+Na]+	354.08675	181.3
[M-H]-	330.09025	182.5
[M+NH4]+	349.13135	190.4
[M+K]+	370.06069	176.6
[M+H-H2O]+	314.09479	169.0
[M+HCOO]-	376.09573	194.5
[M+CH3COO]-	390.11138	208.2
[M+Na-2H]-	352.07220	179.1
[M]+	331.09698	179.8
[M]-	331.09808	179.8

Literature stripe

literature stripe

Patent stripe

patents stripe