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
7
Annotation Hits

255
References

3295
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 202.4
[M+Na]+ 456.17162 209.7
[M-H]- 432.17512 207.9
[M+NH4]+ 451.21622 211.2
[M+K]+ 472.14556 200.9
[M+H-H2O]+ 416.17966 191.7
[M+HCOO]- 478.18060 212.2
[M+CH3COO]- 492.19625 209.7
[M+Na-2H]- 454.15707 202.6
[M]+ 433.18185 203.7
[M]- 433.18295 203.7
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