CID 380044

1,3,8-triazaspiro(4.5)decan-4-one, 8-(2-(benzo(b)thien-3-yl)ethyl)-3-methyl-1-phenyl-

Structural Information

Molecular Formula
C24H27N3OS
SMILES
CN1CN(C2(C1=O)CCN(CC2)CCC3=CSC4=CC=CC=C43)C5=CC=CC=C5
InChI
InChI=1S/C24H27N3OS/c1-25-18-27(20-7-3-2-4-8-20)24(23(25)28)12-15-26(16-13-24)14-11-19-17-29-22-10-6-5-9-21(19)22/h2-10,17H,11-16,18H2,1H3
InChIKey
PVBDZWYNCUYEBK-UHFFFAOYSA-N
Compound name
8-[2-(1-benzothiophen-3-yl)ethyl]-3-methyl-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

405.18747 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.19475 199.1
[M+Na]+ 428.17669 207.7
[M-H]- 404.18019 208.1
[M+NH4]+ 423.22129 213.3
[M+K]+ 444.15063 200.3
[M+H-H2O]+ 388.18473 189.2
[M+HCOO]- 450.18567 210.6
[M+CH3COO]- 464.20132 208.0
[M+Na-2H]- 426.16214 195.6
[M]+ 405.18692 198.9
[M]- 405.18802 198.9
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.