CID 12730518

3,4-heptanedione, 2,5-dibromo-

Structural Information

Molecular Formula

C₇H₁₀Br₂O₂

SMILES

CCC(C(=O)C(=O)C(C)Br)Br

InChI

InChI=1S/C7H10Br2O2/c1-3-5(9)7(11)6(10)4(2)8/h4-5H,3H2,1-2H3

InChIKey

JMCREGBSVBFMCB-UHFFFAOYSA-N

Compound name

2,5-dibromoheptane-3,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 283.90475 Da
Monoisotopic Mass: 2.5
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]+	284.91203	142.8
[M+Na]+	306.89397	152.2
[M-H]-	282.89747	146.7
[M+NH4]+	301.93857	161.9
[M+K]+	322.86791	137.4
[M+H-H2O]+	266.90201	150.3
[M+HCOO]-	328.90295	155.9
[M+CH3COO]-	342.91860	203.3
[M+Na-2H]-	304.87942	145.9
[M]+	283.90420	176.5
[M]-	283.90530	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe