CID 603926

P-bromophenacyl itaconate

Structural Information

Molecular Formula
C21H16Br2O6
SMILES
C=C(CC(=O)OCC(=O)C1=CC=C(C=C1)Br)C(=O)OCC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C21H16Br2O6/c1-13(21(27)29-12-19(25)15-4-8-17(23)9-5-15)10-20(26)28-11-18(24)14-2-6-16(22)7-3-14/h2-9H,1,10-12H2
InChIKey
XZPBUGYPEHGASC-UHFFFAOYSA-N
Compound name
bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.93134 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.93862 178.3
[M+Na]+ 544.92056 171.8
[M+NH4]+ 539.96516 177.5
[M+K]+ 560.89450 179.4
[M-H]- 520.92406 177.9
[M+Na-2H]- 542.90601 178.4
[M]+ 521.93079 175.9
[M]- 521.93189 175.9
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

No patent data available for this compound.