CID 380039

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

Structural Information

Molecular Formula
C23H25N3OS
SMILES
CN1CN(C2(C1=O)CCN(CC2)CC3=CSC4=CC=CC=C43)C5=CC=CC=C5
InChI
InChI=1S/C23H25N3OS/c1-24-17-26(19-7-3-2-4-8-19)23(22(24)27)11-13-25(14-12-23)15-18-16-28-21-10-6-5-9-20(18)21/h2-10,16H,11-15,17H2,1H3
InChIKey
BKMRLPDOTVKGIM-UHFFFAOYSA-N
Compound name
8-(1-benzothiophen-3-ylmethyl)-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

391.17184 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17912 195.1
[M+Na]+ 414.16106 204.1
[M-H]- 390.16456 204.2
[M+NH4]+ 409.20566 209.9
[M+K]+ 430.13500 196.9
[M+H-H2O]+ 374.16910 185.4
[M+HCOO]- 436.17004 206.9
[M+CH3COO]- 450.18569 204.4
[M+Na-2H]- 412.14651 192.0
[M]+ 391.17129 194.6
[M]- 391.17239 194.6
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.