CID 1726604

Pentyl 2-(2-chlorophenyl)-1,3-dioxo-2,3-dihydro-1h-isoindole-5-carboxylate

Structural Information

Molecular Formula
C20H18ClNO4
SMILES
CCCCCOC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C20H18ClNO4/c1-2-3-6-11-26-20(25)13-9-10-14-15(12-13)19(24)22(18(14)23)17-8-5-4-7-16(17)21/h4-5,7-10,12H,2-3,6,11H2,1H3
InChIKey
ZCNFJEBZMRBJIC-UHFFFAOYSA-N
Compound name
pentyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.09244 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.09972 186.2
[M+Na]+ 394.08166 195.9
[M-H]- 370.08516 192.8
[M+NH4]+ 389.12626 201.1
[M+K]+ 410.05560 189.8
[M+H-H2O]+ 354.08970 178.6
[M+HCOO]- 416.09064 202.0
[M+CH3COO]- 430.10629 216.0
[M+Na-2H]- 392.06711 185.4
[M]+ 371.09189 193.0
[M]- 371.09299 193.0
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.