CID 122456259

Tert-butyl 2-bromo-1-methyl-1h-imidazole-4-carboxylate

Structural Information

Molecular Formula
C9H13BrN2O2
SMILES
CC(C)(C)OC(=O)C1=CN(C(=N1)Br)C
InChI
InChI=1S/C9H13BrN2O2/c1-9(2,3)14-7(13)6-5-12(4)8(10)11-6/h5H,1-4H3
InChIKey
GXZUMHALIJKQKY-UHFFFAOYSA-N
Compound name
tert-butyl 2-bromo-1-methylimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

260.01605 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.023326 150.1
[M+Na]+ 283.005268 163.0
[M-H]- 259.008774 154.6
[M+NH4]+ 278.049873 170.5
[M+K]+ 298.979208 153.3
[M+H-H2O]+ 243.013310 149.9
[M+HCOO]- 305.014251 168.7
[M+CH3COO]- 319.029901 191.9
[M+Na-2H]- 280.990716 155.3
[M]+ 260.01550142 171.7
[M]- 260.01659858 171.7
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

patents stripe