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

2768
References

29402
Patents

244.12119 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.128466 156.0
[M+Na]+ 267.110408 163.1
[M-H]- 243.113914 160.1
[M+NH4]+ 262.155013 172.2
[M+K]+ 283.084348 160.6
[M+H-H2O]+ 227.118450 147.4
[M+HCOO]- 289.119391 177.2
[M+CH3COO]- 303.135041 192.6
[M+Na-2H]- 265.095856 158.4
[M]+ 244.12064142 158.1
[M]- 244.12173858 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe