CID 59599442

877399-17-2

Structural Information

Molecular Formula

C₉H₁₃BrN₂O₂

SMILES

CC(C)(C)OC(=O)CN1C=C(N=C1)Br

InChI

InChI=1S/C9H13BrN2O2/c1-9(2,3)14-8(13)5-12-4-7(10)11-6-12/h4,6H,5H2,1-3H3

InChIKey

CXYHBBPAZCTFSQ-UHFFFAOYSA-N

Compound name

tert-butyl 2-(4-bromoimidazol-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 260.01605 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]+	261.02333	154.3
[M+Na]+	283.00527	155.3
[M+NH4]+	278.04987	157.1
[M+K]+	298.97921	158.4
[M-H]-	259.00877	151.7
[M+Na-2H]-	280.99072	155.0
[M]+	260.01550	152.3
[M]-	260.01660	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe