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
3
Annotation Hits

41
References

358
Patents

445.1324 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.13968 204.8
[M+Na]+ 468.12162 211.9
[M-H]- 444.12512 207.7
[M+NH4]+ 463.16622 211.0
[M+K]+ 484.09556 202.5
[M+H-H2O]+ 428.12966 192.6
[M+HCOO]- 490.13060 207.7
[M+CH3COO]- 504.14625 210.9
[M+Na-2H]- 466.10707 205.0
[M]+ 445.13185 205.7
[M]- 445.13295 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.