CID 218190

Brn 0926499

Structural Information

Molecular Formula

C₁₂H₉ClN₂O₄

SMILES

COC(=O)C(=O)C1=C(N=C(N1)C2=CC=C(C=C2)Cl)O

InChI

InChI=1S/C12H9ClN2O4/c1-19-12(18)9(16)8-11(17)15-10(14-8)6-2-4-7(13)5-3-6/h2-5,17H,1H3,(H,14,15)

InChIKey

CGNKKHUFNCNCSO-UHFFFAOYSA-N

Compound name

methyl 2-[2-(4-chlorophenyl)-4-hydroxy-1H-imidazol-5-yl]-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.0251 Da
Monoisotopic Mass: 2.9
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]+	281.032376	157.1
[M+Na]+	303.014318	166.7
[M-H]-	279.017824	159.5
[M+NH4]+	298.058923	171.6
[M+K]+	318.988258	161.9
[M+H-H2O]+	263.022360	150.2
[M+HCOO]-	325.023301	171.9
[M+CH3COO]-	339.038951	191.4
[M+Na-2H]-	300.999766	158.0
[M]+	280.02455142	159.7
[M]-	280.02564858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.