CID 1726517

Pentyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate

Structural Information

Molecular Formula
C26H23NO5
SMILES
CCCCCOC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC=CC=C4
InChI
InChI=1S/C26H23NO5/c1-2-3-7-16-31-26(30)18-10-15-22-23(17-18)25(29)27(24(22)28)19-11-13-21(14-12-19)32-20-8-5-4-6-9-20/h4-6,8-15,17H,2-3,7,16H2,1H3
InChIKey
LPIMVSCXPSIWAR-UHFFFAOYSA-N
Compound name
pentyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.15762 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.16490 204.3
[M+Na]+ 452.14684 211.1
[M-H]- 428.15034 213.6
[M+NH4]+ 447.19144 214.8
[M+K]+ 468.12078 205.9
[M+H-H2O]+ 412.15488 193.8
[M+HCOO]- 474.15582 223.8
[M+CH3COO]- 488.17147 228.4
[M+Na-2H]- 450.13229 203.0
[M]+ 429.15707 209.3
[M]- 429.15817 209.3
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.