CID 84128223

2445794-59-0

Structural Information

Molecular Formula

C₆H₇BrN₂O₂

SMILES

CC1=NC(=C(N1C)C(=O)O)Br

InChI

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

InChIKey

CJABYMNJWFVBII-UHFFFAOYSA-N

Compound name

5-bromo-2,3-dimethylimidazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 217.96909 Da
Monoisotopic Mass: 1.3
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]+	218.976366	135.3
[M+Na]+	240.958308	149.3
[M-H]-	216.961814	138.9
[M+NH4]+	236.002913	156.5
[M+K]+	256.932248	138.9
[M+H-H2O]+	200.966350	135.2
[M+HCOO]-	262.967291	154.8
[M+CH3COO]-	276.982941	183.1
[M+Na-2H]-	238.943756	140.2
[M]+	217.96854142	155.1
[M]-	217.96963858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe