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

7
Annotation Hits: 2761
References: 31477
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	156.0
[M+Na]+	267.11041	163.1
[M-H]-	243.11391	160.1
[M+NH4]+	262.15501	172.2
[M+K]+	283.08435	160.6
[M+H-H2O]+	227.11845	147.4
[M+HCOO]-	289.11939	177.2
[M+CH3COO]-	303.13504	192.6
[M+Na-2H]-	265.09586	158.4
[M]+	244.12064	158.1
[M]-	244.12174	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe