CID 21947693

Dimethyl 2-bromo-1h-imidazole-4,5-dicarboxylate

Structural Information

Molecular Formula
C7H7BrN2O4
SMILES
COC(=O)C1=C(N=C(N1)Br)C(=O)OC
InChI
InChI=1S/C7H7BrN2O4/c1-13-5(11)3-4(6(12)14-2)10-7(8)9-3/h1-2H3,(H,9,10)
InChIKey
JMXUWJPKHDKROF-UHFFFAOYSA-N
Compound name
dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

261.95892 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.96620 144.1
[M+Na]+ 284.94814 156.5
[M-H]- 260.95164 147.3
[M+NH4]+ 279.99274 163.1
[M+K]+ 300.92208 146.9
[M+H-H2O]+ 244.95618 143.4
[M+HCOO]- 306.95712 162.9
[M+CH3COO]- 320.97277 187.5
[M+Na-2H]- 282.93359 148.1
[M]+ 261.95837 165.1
[M]- 261.95947 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe