CID 12370705

87543-80-4

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CCOC(=O)C(CC1=CC=CC=C1)N=C=O

InChI

InChI=1S/C12H13NO3/c1-2-16-12(15)11(13-9-14)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3

InChIKey

LHLIGPDDSKJRQN-UHFFFAOYSA-N

Compound name

ethyl 2-isocyanato-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 219.08954 Da
Monoisotopic Mass: 3.4
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]+	220.09682	148.1
[M+Na]+	242.07876	154.1
[M-H]-	218.08226	152.7
[M+NH4]+	237.12336	166.6
[M+K]+	258.05270	153.1
[M+H-H2O]+	202.08680	141.1
[M+HCOO]-	264.08774	173.5
[M+CH3COO]-	278.10339	191.6
[M+Na-2H]-	240.06421	153.0
[M]+	219.08899	151.0
[M]-	219.09009	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe