CID 10114519

Dehydroaripiprazole

Structural Information

Molecular Formula
C23H25Cl2N3O2
SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl
InChI
InChI=1S/C23H25Cl2N3O2/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/h3-9,16H,1-2,10-15H2,(H,26,29)
InChIKey
CDONPRYEWWPREK-UHFFFAOYSA-N
Compound name
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

41
References

359
Patents

445.1324 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.139676 204.8
[M+Na]+ 468.121618 211.9
[M-H]- 444.125124 207.7
[M+NH4]+ 463.166223 211.0
[M+K]+ 484.095558 202.5
[M+H-H2O]+ 428.129660 192.6
[M+HCOO]- 490.130601 207.7
[M+CH3COO]- 504.146251 210.9
[M+Na-2H]- 466.107066 205.0
[M]+ 445.13185142 205.7
[M]- 445.13294858 205.7
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