CID 512947

[3-(3-methylbut-2-enyl)-1,4-dioxo-2-naphthyl] 4-bromobenzoate

Structural Information

Molecular Formula
C22H17BrO4
SMILES
CC(=CCC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)C3=CC=C(C=C3)Br)C
InChI
InChI=1S/C22H17BrO4/c1-13(2)7-12-18-19(24)16-5-3-4-6-17(16)20(25)21(18)27-22(26)14-8-10-15(23)11-9-14/h3-11H,12H2,1-2H3
InChIKey
PQVAIQBWCDDXFP-UHFFFAOYSA-N
Compound name
[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.031 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.03828 190.9
[M+Na]+ 447.02022 201.1
[M-H]- 423.02372 200.5
[M+NH4]+ 442.06482 205.6
[M+K]+ 462.99416 188.9
[M+H-H2O]+ 407.02826 188.8
[M+HCOO]- 469.02920 207.6
[M+CH3COO]- 483.04485 223.1
[M+Na-2H]- 445.00567 191.8
[M]+ 424.03045 211.6
[M]- 424.03155 211.6
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

No patent data available for this compound.