CID 119096158

1,4-dibromopentane-2,3-dione

Structural Information

Molecular Formula

C₅H₆Br₂O₂

SMILES

CC(C(=O)C(=O)CBr)Br

InChI

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

InChIKey

UGXNPCCOLBHCHT-UHFFFAOYSA-N

Compound name

1,4-dibromopentane-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.87344 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]+	256.88072	133.6
[M+Na]+	278.86266	143.8
[M-H]-	254.86616	137.8
[M+NH4]+	273.90726	153.7
[M+K]+	294.83660	129.2
[M+H-H2O]+	238.87070	141.5
[M+HCOO]-	300.87164	148.1
[M+CH3COO]-	314.88729	198.1
[M+Na-2H]-	276.84811	138.7
[M]+	255.87289	167.3
[M]-	255.87399	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe