CID 297081

1,3,8-triazaspiro(4.5)decan-4-one, 1-phenyl-8-(3-(phenylsulfonyl)propyl)-

Structural Information

Molecular Formula
C22H27N3O3S
SMILES
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H27N3O3S/c26-21-22(25(18-23-21)19-8-3-1-4-9-19)12-15-24(16-13-22)14-7-17-29(27,28)20-10-5-2-6-11-20/h1-6,8-11H,7,12-18H2,(H,23,26)
InChIKey
AHDHQOPGQHFFQA-UHFFFAOYSA-N
Compound name
8-[3-(benzenesulfonyl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.1773 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18458 199.8
[M+Na]+ 436.16652 204.7
[M-H]- 412.17002 205.1
[M+NH4]+ 431.21112 209.1
[M+K]+ 452.14046 197.9
[M+H-H2O]+ 396.17456 189.8
[M+HCOO]- 458.17550 207.3
[M+CH3COO]- 472.19115 206.5
[M+Na-2H]- 434.15197 199.5
[M]+ 413.17675 195.8
[M]- 413.17785 195.8
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

No patent data available for this compound.