CID 98229

25966-39-6

Structural Information

Molecular Formula

SMILES

CC1CC(C(=O)O1)Br

InChI

InChI=1S/C5H7BrO2/c1-3-2-4(6)5(7)8-3/h3-4H,2H2,1H3

InChIKey

FLOKBGAYTGLYGR-UHFFFAOYSA-N

Compound name

3-bromo-5-methyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 177.96294 Da
Monoisotopic Mass: 1.5
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]+	178.97022	129.5
[M+Na]+	200.95216	141.9
[M-H]-	176.95566	136.7
[M+NH4]+	195.99676	153.9
[M+K]+	216.92610	133.6
[M+H-H2O]+	160.96020	130.9
[M+HCOO]-	222.96114	150.4
[M+CH3COO]-	236.97679	176.5
[M+Na-2H]-	198.93761	136.2
[M]+	177.96239	147.7
[M]-	177.96349	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe