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

4159
References

33452
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.