CID 71360

Iloperidone

Structural Information

Molecular Formula
C24H27FN2O4
SMILES
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC
InChI
InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
InChIKey
XMXHEBAFVSFQEX-UHFFFAOYSA-N
Compound name
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

172
References

11423
Patents

426.1955 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20278 204.0
[M+Na]+ 449.18472 210.6
[M-H]- 425.18822 210.9
[M+NH4]+ 444.22932 212.1
[M+K]+ 465.15866 206.4
[M+H-H2O]+ 409.19276 192.0
[M+HCOO]- 471.19370 218.8
[M+CH3COO]- 485.20935 228.2
[M+Na-2H]- 447.17017 202.2
[M]+ 426.19495 207.1
[M]- 426.19605 207.1
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