CID 4520841

1,5-dimethyl 2,4-dibromopentanedioate

Structural Information

Molecular Formula
C7H10Br2O4
SMILES
COC(=O)C(CC(C(=O)OC)Br)Br
InChI
InChI=1S/C7H10Br2O4/c1-12-6(10)4(8)3-5(9)7(11)13-2/h4-5H,3H2,1-2H3
InChIKey
ZBBXTTCCOXKVJB-UHFFFAOYSA-N
Compound name
dimethyl 2,4-dibromopentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

315.8946 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.90188 146.3
[M+Na]+ 338.88382 155.5
[M-H]- 314.88732 150.1
[M+NH4]+ 333.92842 164.4
[M+K]+ 354.85776 141.5
[M+H-H2O]+ 298.89186 153.4
[M+HCOO]- 360.89280 159.8
[M+CH3COO]- 374.90845 205.3
[M+Na-2H]- 336.86927 149.5
[M]+ 315.89405 182.0
[M]- 315.89515 182.0
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

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