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

5
Annotation Hits: 31
References: 7021
Patents: 397.1624 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	398.169676	193.8
[M+Na]+	420.151618	201.6
[M-H]-	396.155124	197.6
[M+NH4]+	415.196223	203.5
[M+K]+	436.125558	192.5
[M+H-H2O]+	380.159660	183.2
[M+HCOO]-	442.160601	202.9
[M+CH3COO]-	456.176251	201.5
[M+Na-2H]-	418.137066	190.8
[M]+	397.16185142	192.1
[M]-	397.16294858	192.1

Literature stripe

literature stripe

Patent stripe

patents stripe