CID 1514293

40203-94-9

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

COC(=O)[C@H](CC1=CC=CC=C1)N=C=O

InChI

InChI=1S/C11H11NO3/c1-15-11(14)10(12-8-13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1

InChIKey

JOTMMIYKEOOTNZ-JTQLQIEISA-N

Compound name

methyl (2S)-2-isocyanato-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
Patents: 205.0739 Da
Monoisotopic Mass: 3.1
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]+	206.08118	144.6
[M+Na]+	228.06312	155.5
[M+NH4]+	223.10772	151.6
[M+K]+	244.03706	150.0
[M-H]-	204.06662	146.0
[M+Na-2H]-	226.04857	150.7
[M]+	205.07335	146.3
[M]-	205.07445	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe