CID 212774

24868-63-1

Structural Information

Molecular Formula
C23H23F3N2O3S
SMILES
C1CN(CCC12N(C(=O)CS2)C3=CC=CC(=C3)C(F)(F)F)CC4COC5=CC=CC=C5O4
InChI
InChI=1S/C23H23F3N2O3S/c24-23(25,26)16-4-3-5-17(12-16)28-21(29)15-32-22(28)8-10-27(11-9-22)13-18-14-30-19-6-1-2-7-20(19)31-18/h1-7,12,18H,8-11,13-15H2
InChIKey
UWRVTSHPCAMGDM-UHFFFAOYSA-N
Compound name
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.13815 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.14543 207.2
[M+Na]+ 487.12737 213.6
[M-H]- 463.13087 213.1
[M+NH4]+ 482.17197 215.2
[M+K]+ 503.10131 209.4
[M+H-H2O]+ 447.13541 195.2
[M+HCOO]- 509.13635 209.1
[M+CH3COO]- 523.15200 213.5
[M+Na-2H]- 485.11282 205.4
[M]+ 464.13760 201.4
[M]- 464.13870 201.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.