CID 1726613

Octyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

Structural Information

Molecular Formula
C23H24ClNO4
SMILES
CCCCCCCCOC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C23H24ClNO4/c1-2-3-4-5-6-9-14-29-23(28)16-12-13-17-18(15-16)22(27)25(21(17)26)20-11-8-7-10-19(20)24/h7-8,10-13,15H,2-6,9,14H2,1H3
InChIKey
PWXGSOXXQCDVLQ-UHFFFAOYSA-N
Compound name
octyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.13937 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14665 200.1
[M+Na]+ 436.12859 208.4
[M-H]- 412.13209 206.1
[M+NH4]+ 431.17319 213.2
[M+K]+ 452.10253 201.6
[M+H-H2O]+ 396.13663 191.9
[M+HCOO]- 458.13757 214.8
[M+CH3COO]- 472.15322 224.7
[M+Na-2H]- 434.11404 197.7
[M]+ 413.13882 207.9
[M]- 413.13992 207.9
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.