CID 12440982

56400-88-5

Structural Information

Molecular Formula

C₆H₆BrNO₂

SMILES

CC1=CC(=NO1)C(=O)CBr

InChI

InChI=1S/C6H6BrNO2/c1-4-2-5(8-10-4)6(9)3-7/h2H,3H2,1H3

InChIKey

GSMCZRMXOTVCGF-UHFFFAOYSA-N

Compound name

2-bromo-1-(5-methyl-1,2-oxazol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 276
Patents: 202.95819 Da
Monoisotopic Mass: 1.6
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]+	203.96547	133.5
[M+Na]+	225.94741	146.4
[M-H]-	201.95091	139.6
[M+NH4]+	220.99201	155.6
[M+K]+	241.92135	137.9
[M+H-H2O]+	185.95545	133.8
[M+HCOO]-	247.95639	154.8
[M+CH3COO]-	261.97204	180.8
[M+Na-2H]-	223.93286	140.9
[M]+	202.95764	154.5
[M]-	202.95874	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe