CID 85593224

120781-00-2

Structural Information

Molecular Formula

C₆H₇BrN₂O₂

SMILES

CN1C=NC(=C1C(=O)OC)Br

InChI

InChI=1S/C6H7BrN2O2/c1-9-3-8-5(7)4(9)6(10)11-2/h3H,1-2H3

InChIKey

RMSUVILQYCFVRD-UHFFFAOYSA-N

Compound name

methyl 5-bromo-3-methylimidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 217.96909 Da
Monoisotopic Mass: 1.2
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]+	218.97637	134.9
[M+Na]+	240.95831	148.6
[M-H]-	216.96181	139.6
[M+NH4]+	236.00291	156.7
[M+K]+	256.93225	139.3
[M+H-H2O]+	200.96635	134.6
[M+HCOO]-	262.96729	156.0
[M+CH3COO]-	276.98294	183.8
[M+Na-2H]-	238.94376	141.0
[M]+	217.96854	156.1
[M]-	217.96964	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe