CID 25113123

1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine

Structural Information

Molecular Formula
C23H24N2O2S2
SMILES
CSC1=C2C=CC=CC2=C(S1)C(=O)N3CCC4(CC3)COC5=C4C=C(C=C5)CN
InChI
InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
InChIKey
VCUDZTCDUDDJGG-UHFFFAOYSA-N
Compound name
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfanyl-2-benzothiophen-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

424.12793 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.13521 196.1
[M+Na]+ 447.11715 205.4
[M-H]- 423.12065 205.2
[M+NH4]+ 442.16175 212.3
[M+K]+ 463.09109 199.8
[M+H-H2O]+ 407.12519 191.1
[M+HCOO]- 469.12613 204.3
[M+CH3COO]- 483.14178 205.7
[M+Na-2H]- 445.10260 195.5
[M]+ 424.12738 199.1
[M]- 424.12848 199.1
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

patents stripe