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]+ 392.179116 195.1
[M+Na]+ 414.161058 204.1
[M-H]- 390.164564 204.2
[M+NH4]+ 409.205663 209.9
[M+K]+ 430.134998 196.9
[M+H-H2O]+ 374.169100 185.4
[M+HCOO]- 436.170041 206.9
[M+CH3COO]- 450.185691 204.4
[M+Na-2H]- 412.146506 192.0
[M]+ 391.17129142 194.6
[M]- 391.17238858 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.