CID 3033151

Timiperone

Structural Information

Molecular Formula
C22H24FN3OS
SMILES
C1CN(CCC1N2C3=CC=CC=C3NC2=S)CCCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
InChIKey
YDLQKLWVKKFPII-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

7458
Patents

397.1624 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.16968 193.8
[M+Na]+ 420.15162 201.6
[M-H]- 396.15512 197.6
[M+NH4]+ 415.19622 203.5
[M+K]+ 436.12556 192.5
[M+H-H2O]+ 380.15966 183.2
[M+HCOO]- 442.16060 202.9
[M+CH3COO]- 456.17625 201.5
[M+Na-2H]- 418.13707 190.8
[M]+ 397.16185 192.1
[M]- 397.16295 192.1
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