CID 60795

Aripiprazole

Structural Information

Molecular Formula
C23H27Cl2N3O2
SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
InChI
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
InChIKey
CEUORZQYGODEFX-UHFFFAOYSA-N
Compound name
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

4143
References

35823
Patents

447.14804 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.15532 206.8
[M+Na]+ 470.13726 211.9
[M-H]- 446.14076 209.0
[M+NH4]+ 465.18186 212.7
[M+K]+ 486.11120 202.9
[M+H-H2O]+ 430.14530 194.6
[M+HCOO]- 492.14624 206.9
[M+CH3COO]- 506.16189 211.9
[M+Na-2H]- 468.12271 205.1
[M]+ 447.14749 204.9
[M]- 447.14859 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe