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 189.7
[M+Na]+ 544.92056 195.6
[M-H]- 520.92406 197.3
[M+NH4]+ 539.96516 200.2
[M+K]+ 560.89450 181.4
[M+H-H2O]+ 504.92860 195.2
[M+HCOO]- 566.92954 201.3
[M+CH3COO]- 580.94519 233.8
[M+Na-2H]- 542.90601 188.8
[M]+ 521.93079 226.0
[M]- 521.93189 226.0
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.