CID 206354

Allophanic acid, benzyl ester

Structural Information

Molecular Formula

C₉H₁₀N₂O₃

SMILES

C1=CC=C(C=C1)COC(=O)NC(=O)N

InChI

InChI=1S/C9H10N2O3/c10-8(12)11-9(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)

InChIKey

OPNZKSWUAFBELV-UHFFFAOYSA-N

Compound name

benzyl N-carbamoylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 194.06914 Da
Monoisotopic Mass: 1.4
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]+	195.07642	141.5
[M+Na]+	217.05836	150.5
[M+NH4]+	212.10296	147.9
[M+K]+	233.03230	146.5
[M-H]-	193.06186	142.6
[M+Na-2H]-	215.04381	146.7
[M]+	194.06859	142.6
[M]-	194.06969	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe