CID 156328

Besonprodil

Structural Information

Molecular Formula
C21H23FN2O3S
SMILES
C1CN(CCC1CC2=CC=C(C=C2)F)CCS(=O)C3=CC4=C(C=C3)NC(=O)O4
InChI
InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)
InChIKey
FCBQJNCAKZSIAH-UHFFFAOYSA-N
Compound name
6-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

996
Patents

402.14133 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14861 192.5
[M+Na]+ 425.13055 200.4
[M-H]- 401.13405 198.5
[M+NH4]+ 420.17515 201.9
[M+K]+ 441.10449 194.2
[M+H-H2O]+ 385.13859 182.8
[M+HCOO]- 447.13953 202.8
[M+CH3COO]- 461.15518 201.1
[M+Na-2H]- 423.11600 190.7
[M]+ 402.14078 193.3
[M]- 402.14188 193.3
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