CID 1726564

2-(4-bromophenyl)-2-oxoethyl 6-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanoate

Structural Information

Molecular Formula
C22H20BrNO5
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCC(=O)OCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H20BrNO5/c23-16-11-9-15(10-12-16)19(25)14-29-20(26)8-2-1-5-13-24-21(27)17-6-3-4-7-18(17)22(24)28/h3-4,6-7,9-12H,1-2,5,8,13-14H2
InChIKey
WFTSLKKHMLJGIN-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.0525 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.05978 200.7
[M+Na]+ 480.04172 209.8
[M-H]- 456.04522 208.9
[M+NH4]+ 475.08632 214.4
[M+K]+ 496.01566 198.0
[M+H-H2O]+ 440.04976 198.4
[M+HCOO]- 502.05070 217.3
[M+CH3COO]- 516.06635 226.5
[M+Na-2H]- 478.02717 200.1
[M]+ 457.05195 223.7
[M]- 457.05305 223.7
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

No patent data available for this compound.