CID 10519382

93139-85-6

Structural Information

Molecular Formula
C13H15BrO4
SMILES
CCOC(=O)C(C1=CC=C(C=C1)Br)C(=O)OCC
InChI
InChI=1S/C13H15BrO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKey
NEEVEYWBDFTMKS-UHFFFAOYSA-N
Compound name
diethyl 2-(4-bromophenyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

314.01538 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.022656 162.5
[M+Na]+ 337.004598 171.8
[M-H]- 313.008104 168.3
[M+NH4]+ 332.049203 180.7
[M+K]+ 352.978538 162.2
[M+H-H2O]+ 297.012640 161.6
[M+HCOO]- 359.013581 181.5
[M+CH3COO]- 373.029231 201.3
[M+Na-2H]- 334.990046 165.3
[M]+ 314.01483142 184.7
[M]- 314.01592858 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe