CID 3045894

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

Structural Information

Molecular Formula
C23H27ClN2O2
SMILES
CCN(CC)CCN1C(=C2C=C(C=CC2=C1C(=O)OCC)Cl)C3=CC=CC=C3
InChI
InChI=1S/C23H27ClN2O2/c1-4-25(5-2)14-15-26-21(17-10-8-7-9-11-17)20-16-18(24)12-13-19(20)22(26)23(27)28-6-3/h7-13,16H,4-6,14-15H2,1-3H3
InChIKey
LTLBLEMDZRWPIK-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

398.17612 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18340 199.6
[M+Na]+ 421.16534 207.9
[M-H]- 397.16884 207.2
[M+NH4]+ 416.20994 213.8
[M+K]+ 437.13928 201.9
[M+H-H2O]+ 381.17338 190.6
[M+HCOO]- 443.17432 217.9
[M+CH3COO]- 457.18997 228.4
[M+Na-2H]- 419.15079 199.2
[M]+ 398.17557 209.0
[M]- 398.17667 209.0
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

patents stripe