CID 136575

1,5-dimethyl 2-bromopentanedioate

Structural Information

Molecular Formula
C7H11BrO4
SMILES
COC(=O)CCC(C(=O)OC)Br
InChI
InChI=1S/C7H11BrO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4H2,1-2H3
InChIKey
MUPSZQADJPIQMZ-UHFFFAOYSA-N
Compound name
dimethyl 2-bromopentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

213
Patents

237.98407 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.99135 142.8
[M+Na]+ 260.97329 152.9
[M-H]- 236.97679 145.8
[M+NH4]+ 256.01789 163.9
[M+K]+ 276.94723 144.4
[M+H-H2O]+ 220.98133 142.9
[M+HCOO]- 282.98227 162.2
[M+CH3COO]- 296.99792 187.7
[M+Na-2H]- 258.95874 146.9
[M]+ 237.98352 164.8
[M]- 237.98462 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe