CID 3045897

2h-isoindole-1-carboxylic acid, 5-chloro-3-(4-chlorophenyl)-2-(2-(diethylamino)ethyl)-, ethyl ester

Structural Information

Molecular Formula
C23H26Cl2N2O2
SMILES
CCN(CC)CCN1C(=C2C=C(C=CC2=C1C(=O)OCC)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H26Cl2N2O2/c1-4-26(5-2)13-14-27-21(16-7-9-17(24)10-8-16)20-15-18(25)11-12-19(20)22(27)23(28)29-6-3/h7-12,15H,4-6,13-14H2,1-3H3
InChIKey
INIOXOMHSKYVQY-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

432.13715 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14443 205.7
[M+Na]+ 455.12637 215.3
[M-H]- 431.12987 212.9
[M+NH4]+ 450.17097 219.3
[M+K]+ 471.10031 208.2
[M+H-H2O]+ 415.13441 197.4
[M+HCOO]- 477.13535 218.9
[M+CH3COO]- 491.15100 233.3
[M+Na-2H]- 453.11182 203.8
[M]+ 432.13660 216.8
[M]- 432.13770 216.8
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

patents stripe