CID 13897513

113444-43-2

Structural Information

Molecular Formula

C₈H₁₁BrN₂O₂

SMILES

CCOC(=O)C1=C(N=C(N1C)Br)C

InChI

InChI=1S/C8H11BrN2O2/c1-4-13-7(12)6-5(2)10-8(9)11(6)3/h4H2,1-3H3

InChIKey

MPOYJJZUWSCBJH-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-3,5-dimethylimidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 246.0004 Da
Monoisotopic Mass: 2.0
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]+	247.007676	143.4
[M+Na]+	268.989618	157.2
[M-H]-	244.993124	148.1
[M+NH4]+	264.034223	164.5
[M+K]+	284.963558	147.3
[M+H-H2O]+	228.997660	142.9
[M+HCOO]-	290.998601	163.8
[M+CH3COO]-	305.014251	190.5
[M+Na-2H]-	266.975066	147.9
[M]+	245.99985142	165.6
[M]-	246.00094858	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe