CID 3045896

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

Structural Information

Molecular Formula
C24H29ClN2O2
SMILES
CCN(CC)CCCN1C(=C2C=C(C=CC2=C1C(=O)OCC)Cl)C3=CC=CC=C3
InChI
InChI=1S/C24H29ClN2O2/c1-4-26(5-2)15-10-16-27-22(18-11-8-7-9-12-18)21-17-19(25)13-14-20(21)23(27)24(28)29-6-3/h7-9,11-14,17H,4-6,10,15-16H2,1-3H3
InChIKey
GZXRKQGDDHDZPN-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

412.19174 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.19902 204.3
[M+Na]+ 435.18096 212.1
[M-H]- 411.18446 211.7
[M+NH4]+ 430.22556 217.8
[M+K]+ 451.15490 205.9
[M+H-H2O]+ 395.18900 195.0
[M+HCOO]- 457.18994 222.2
[M+CH3COO]- 471.20559 231.3
[M+Na-2H]- 433.16641 203.3
[M]+ 412.19119 214.0
[M]- 412.19229 214.0
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