CID 667484

Etomidate

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂

SMILES

CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2

InChI

InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1

InChIKey

NPUKDXXFDDZOKR-LLVKDONJSA-N

Compound name

ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2752
References: 28012
Patents: 244.12119 Da
Monoisotopic Mass: 3.0
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]+	245.12847	156.3
[M+Na]+	267.11041	168.5
[M+NH4]+	262.15501	163.3
[M+K]+	283.08435	164.4
[M-H]-	243.11391	158.1
[M+Na-2H]-	265.09586	163.3
[M]+	244.12064	158.4
[M]-	244.12174	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe