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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.03238 157.1
[M+Na]+ 303.01432 166.7
[M-H]- 279.01782 159.5
[M+NH4]+ 298.05892 171.6
[M+K]+ 318.98826 161.9
[M+H-H2O]+ 263.02236 150.2
[M+HCOO]- 325.02330 171.9
[M+CH3COO]- 339.03895 191.4
[M+Na-2H]- 300.99977 158.0
[M]+ 280.02455 159.7
[M]- 280.02565 159.7
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

No patent data available for this compound.