CID 21474

Metomidate

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂

SMILES

CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC

InChI

InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3

InChIKey

FHFZEKYDSVTYLL-UHFFFAOYSA-N

Compound name

methyl 3-(1-phenylethyl)imidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 94
References: 947
Patents: 230.10553 Da
Monoisotopic Mass: 2.7
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]+	231.11281	151.3
[M+Na]+	253.09475	158.9
[M-H]-	229.09825	155.7
[M+NH4]+	248.13935	168.1
[M+K]+	269.06869	156.7
[M+H-H2O]+	213.10279	142.9
[M+HCOO]-	275.10373	172.9
[M+CH3COO]-	289.11938	189.6
[M+Na-2H]-	251.08020	154.3
[M]+	230.10498	153.1
[M]-	230.10608	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe