CID 50420

Ethyl 3-phenethylcarbazate

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂

SMILES

CCOC(=O)NNCCC1=CC=CC=C1

InChI

InChI=1S/C11H16N2O2/c1-2-15-11(14)13-12-9-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3,(H,13,14)

InChIKey

ZJJMOWHVKZSEQU-UHFFFAOYSA-N

Compound name

ethyl N-(2-phenylethylamino)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 208.12119 Da
Monoisotopic Mass: 2.0
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]+	209.12847	146.7
[M+Na]+	231.11041	151.6
[M-H]-	207.11391	149.9
[M+NH4]+	226.15501	164.8
[M+K]+	247.08435	150.0
[M+H-H2O]+	191.11845	139.6
[M+HCOO]-	253.11939	172.4
[M+CH3COO]-	267.13504	189.9
[M+Na-2H]-	229.09586	153.2
[M]+	208.12064	147.2
[M]-	208.12174	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe