CID 1726567

Heptyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindoline-5-carboxylate

Structural Information

Molecular Formula
C22H21Cl2NO4
SMILES
CCCCCCCOC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C22H21Cl2NO4/c1-2-3-4-5-6-11-29-22(28)14-7-9-16-17(12-14)21(27)25(20(16)26)19-10-8-15(23)13-18(19)24/h7-10,12-13H,2-6,11H2,1H3
InChIKey
VFZFEZDJLCJXCM-UHFFFAOYSA-N
Compound name
heptyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.08478 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.09206 201.3
[M+Na]+ 456.07400 211.2
[M-H]- 432.07750 207.0
[M+NH4]+ 451.11860 214.3
[M+K]+ 472.04794 203.7
[M+H-H2O]+ 416.08204 194.0
[M+HCOO]- 478.08298 211.2
[M+CH3COO]- 492.09863 226.9
[M+Na-2H]- 454.05945 198.1
[M]+ 433.08423 210.3
[M]- 433.08533 210.3
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.