CID 10519382

Diethyl 4-bromophenylmalonate

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

131
Patents

314.01538 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.02266 162.5
[M+Na]+ 337.00460 171.8
[M-H]- 313.00810 168.3
[M+NH4]+ 332.04920 180.7
[M+K]+ 352.97854 162.2
[M+H-H2O]+ 297.01264 161.6
[M+HCOO]- 359.01358 181.5
[M+CH3COO]- 373.02923 201.3
[M+Na-2H]- 334.99005 165.3
[M]+ 314.01483 184.7
[M]- 314.01593 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