CID 11117126

1634-53-3

Structural Information

Molecular Formula

SMILES

CC1=CC=C(O1)C(=O)CBr

InChI

InChI=1S/C7H7BrO2/c1-5-2-3-7(10-5)6(9)4-8/h2-3H,4H2,1H3

InChIKey

TWJPAIWNJRAWKH-UHFFFAOYSA-N

Compound name

2-bromo-1-(5-methylfuran-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 201.96294 Da
Monoisotopic Mass: 2.2
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]+	202.97022	135.9
[M+Na]+	224.95216	148.3
[M-H]-	200.95566	143.2
[M+NH4]+	219.99676	159.2
[M+K]+	240.92610	139.7
[M+H-H2O]+	184.96020	136.8
[M+HCOO]-	246.96114	158.0
[M+CH3COO]-	260.97679	181.1
[M+Na-2H]-	222.93761	142.7
[M]+	201.96239	156.6
[M]-	201.96349	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe