CID 69566381

2377032-27-2

Structural Information

Molecular Formula

C₆H₇BrN₂O₂

SMILES

CC1=C(N=C(N1)C(=O)OC)Br

InChI

InChI=1S/C6H7BrN2O2/c1-3-4(7)9-5(8-3)6(10)11-2/h1-2H3,(H,8,9)

InChIKey

ZVFMJZOXHRSSAG-UHFFFAOYSA-N

Compound name

methyl 4-bromo-5-methyl-1H-imidazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 217.96909 Da
Monoisotopic Mass: 1.7
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	136.2
[M+Na]+	240.95831	149.4
[M-H]-	216.96181	139.5
[M+NH4]+	236.00291	157.3
[M+K]+	256.93225	139.1
[M+H-H2O]+	200.96635	135.9
[M+HCOO]-	262.96729	155.8
[M+CH3COO]-	276.98294	181.4
[M+Na-2H]-	238.94376	141.7
[M]+	217.96854	155.6
[M]-	217.96964	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe