CID 11978813

Brexpiprazole

Structural Information

Molecular Formula
C25H27N3O2S
SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CSC5=CC=C4
InChI
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)
InChIKey
ZKIAIYBUSXZPLP-UHFFFAOYSA-N
Compound name
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

250
References

3292
Patents

433.1824 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.18968 202.9
[M+Na]+ 456.17162 218.6
[M+NH4]+ 451.21622 211.1
[M+K]+ 472.14556 208.3
[M-H]- 432.17512 208.8
[M+Na-2H]- 454.15707 210.6
[M]+ 433.18185 207.4
[M]- 433.18295 207.4
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