CID 380335

1,3,8-triazaspiro(4.5)decan-4-one, 3-ethyl-8-(3-((4-fluorophenyl)thio)propyl)-1-phenyl-, hydrochloride

Structural Information

Molecular Formula
C24H30FN3OS
SMILES
CCN1CN(C2(C1=O)CCN(CC2)CCCSC3=CC=C(C=C3)F)C4=CC=CC=C4
InChI
InChI=1S/C24H30FN3OS/c1-2-27-19-28(21-7-4-3-5-8-21)24(23(27)29)13-16-26(17-14-24)15-6-18-30-22-11-9-20(25)10-12-22/h3-5,7-12H,2,6,13-19H2,1H3
InChIKey
NESPTPXTRMHBKK-UHFFFAOYSA-N
Compound name
3-ethyl-8-[3-(4-fluorophenyl)sulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.20935 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.21663 203.9
[M+Na]+ 450.19857 209.8
[M-H]- 426.20207 209.2
[M+NH4]+ 445.24317 214.1
[M+K]+ 466.17251 202.1
[M+H-H2O]+ 410.20661 191.9
[M+HCOO]- 472.20755 212.0
[M+CH3COO]- 486.22320 210.7
[M+Na-2H]- 448.18402 199.4
[M]+ 427.20880 201.3
[M]- 427.20990 201.3
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.