CID 46861612

Brilaroxazine

Structural Information

Molecular Formula
C22H25Cl2N3O3
SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)OCC(=O)N3)C4=C(C(=CC=C4)Cl)Cl
InChI
InChI=1S/C22H25Cl2N3O3/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20/h3-7,14H,1-2,8-13,15H2,(H,25,28)
InChIKey
PMKMNTBZJOXTJW-UHFFFAOYSA-N
Compound name
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

153
Patents

449.1273 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.13458 206.3
[M+Na]+ 472.11652 211.8
[M-H]- 448.12002 209.4
[M+NH4]+ 467.16112 210.8
[M+K]+ 488.09046 204.8
[M+H-H2O]+ 432.12456 194.1
[M+HCOO]- 494.12550 206.0
[M+CH3COO]- 508.14115 211.7
[M+Na-2H]- 470.10197 205.5
[M]+ 449.12675 206.0
[M]- 449.12785 206.0
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