CID 68604

Setoperone

Structural Information

Molecular Formula
C21H24FN3O2S
SMILES
CC1=C(C(=O)N2CCSC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3
InChIKey
RBGAHDDQSRBDOG-UHFFFAOYSA-N
Compound name
6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

67
References

791
Patents

401.15732 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16460 195.3
[M+Na]+ 424.14654 202.4
[M-H]- 400.15004 200.1
[M+NH4]+ 419.19114 205.4
[M+K]+ 440.12048 195.5
[M+H-H2O]+ 384.15458 184.6
[M+HCOO]- 446.15552 203.4
[M+CH3COO]- 460.17117 203.1
[M+Na-2H]- 422.13199 190.6
[M]+ 401.15677 194.0
[M]- 401.15787 194.0
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