CID 37051

Ethyl phenyl allophanate

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃

SMILES

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

InChI

InChI=1S/C10H12N2O3/c1-2-15-10(14)12(9(11)13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,11,13)

InChIKey

VCGUVRCFKLUCRS-UHFFFAOYSA-N

Compound name

ethyl N-carbamoyl-N-phenylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 25
Patents: 208.0848 Da
Monoisotopic Mass: 1.8
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]+	209.092076	145.3
[M+Na]+	231.074018	150.8
[M-H]-	207.077524	149.8
[M+NH4]+	226.118623	163.7
[M+K]+	247.047958	151.1
[M+H-H2O]+	191.082060	138.3
[M+HCOO]-	253.083001	170.6
[M+CH3COO]-	267.098651	191.1
[M+Na-2H]-	229.059466	149.3
[M]+	208.08425142	145.7
[M]-	208.08534858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe