CID 122548

32366-01-1

Structural Information

Molecular Formula

C₅H₆Br₂O₂

SMILES

CC1CC(C(=O)O1)(Br)Br

InChI

InChI=1S/C5H6Br2O2/c1-3-2-5(6,7)4(8)9-3/h3H,2H2,1H3

InChIKey

ZGAQFUHQCCPCMV-UHFFFAOYSA-N

Compound name

3,3-dibromo-5-methyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 255.87344 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]+	256.880716	133.4
[M+Na]+	278.862658	145.6
[M-H]-	254.866164	141.2
[M+NH4]+	273.907263	156.1
[M+K]+	294.836598	132.3
[M+H-H2O]+	238.870700	143.2
[M+HCOO]-	300.871641	149.3
[M+CH3COO]-	314.887291	195.2
[M+Na-2H]-	276.848106	141.0
[M]+	255.87289142	167.6
[M]-	255.87398858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe