CID 53403572

Ethyl 2-(3-bromophenyl)-5-methyl-1h-imidazole-4-carboxylate

Structural Information

Molecular Formula
C13H13BrN2O2
SMILES
CCOC(=O)C1=C(NC(=N1)C2=CC(=CC=C2)Br)C
InChI
InChI=1S/C13H13BrN2O2/c1-3-18-13(17)11-8(2)15-12(16-11)9-5-4-6-10(14)7-9/h4-7H,3H2,1-2H3,(H,15,16)
InChIKey
DYXNUMWMHMOVJX-UHFFFAOYSA-N
Compound name
ethyl 2-(3-bromophenyl)-5-methyl-1H-imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.01605 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.02333 161.4
[M+Na]+ 331.00527 173.5
[M-H]- 307.00877 167.5
[M+NH4]+ 326.04987 178.9
[M+K]+ 346.97921 161.6
[M+H-H2O]+ 291.01331 160.1
[M+HCOO]- 353.01425 180.2
[M+CH3COO]- 367.02990 198.0
[M+Na-2H]- 328.99072 164.8
[M]+ 308.01550 181.3
[M]- 308.01660 181.3
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.