CID 136669

Dimethyl 2,5-dibromoadipate

Structural Information

Molecular Formula

C₈H₁₂Br₂O₄

SMILES

COC(=O)C(CCC(C(=O)OC)Br)Br

InChI

InChI=1S/C8H12Br2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3

InChIKey

HVICCJCVLLCDFQ-UHFFFAOYSA-N

Compound name

dimethyl 2,5-dibromohexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 329.91022 Da
Monoisotopic Mass: 2.4
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]+	330.91750	150.5
[M+Na]+	352.89944	159.3
[M-H]-	328.90294	154.1
[M+NH4]+	347.94404	168.2
[M+K]+	368.87338	145.1
[M+H-H2O]+	312.90748	157.4
[M+HCOO]-	374.90842	163.7
[M+CH3COO]-	388.92407	207.5
[M+Na-2H]-	350.88489	153.2
[M]+	329.90967	186.4
[M]-	329.91077	186.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe