CID 201927

Etomidate impurity c hcl

Structural Information

Molecular Formula
C15H18N2O2
SMILES
CC(C)OC(=O)C1=CN=CN1C(C)C2=CC=CC=C2
InChI
InChI=1S/C15H18N2O2/c1-11(2)19-15(18)14-9-16-10-17(14)12(3)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKey
SEKLTEXFLCQQIM-UHFFFAOYSA-N
Compound name
propan-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

258.13684 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14412 160.5
[M+Na]+ 281.12606 166.9
[M-H]- 257.12956 164.6
[M+NH4]+ 276.17066 176.1
[M+K]+ 297.10000 164.7
[M+H-H2O]+ 241.13410 151.8
[M+HCOO]- 303.13504 180.4
[M+CH3COO]- 317.15069 196.5
[M+Na-2H]- 279.11151 161.2
[M]+ 258.13629 162.4
[M]- 258.13739 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe