CID 25218976

Ethyl (4-isocyanatophenyl)acetate

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

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

InChI

InChI=1S/C11H11NO3/c1-2-15-11(14)7-9-3-5-10(6-4-9)12-8-13/h3-6H,2,7H2,1H3

InChIKey

WJCNECDZVRTPNU-UHFFFAOYSA-N

Compound name

ethyl 2-(4-isocyanatophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
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	144.2
[M+Na]+	228.06312	155.9
[M+NH4]+	223.10772	151.3
[M+K]+	244.03706	149.7
[M-H]-	204.06662	145.9
[M+Na-2H]-	226.04857	150.5
[M]+	205.07335	146.1
[M]-	205.07445	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe