CID 3068879

1'-methylspiro(benzo(c)thiophene-1(3h),2'-piperidin)-3-one

Structural Information

Molecular Formula
C13H15NOS
SMILES
CN1CCCCC12C3=CC=CC=C3C(=S)O2
InChI
InChI=1S/C13H15NOS/c1-14-9-5-4-8-13(14)11-7-3-2-6-10(11)12(16)15-13/h2-3,6-7H,4-5,8-9H2,1H3
InChIKey
BLEJIMHBCZBYRU-UHFFFAOYSA-N
Compound name
1'-methylspiro[2-benzofuran-3,2'-piperidine]-1-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.08743 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.094706 149.6
[M+Na]+ 256.076648 158.6
[M-H]- 232.080154 155.5
[M+NH4]+ 251.121253 171.0
[M+K]+ 272.050588 155.5
[M+H-H2O]+ 216.084690 143.9
[M+HCOO]- 278.085631 162.7
[M+CH3COO]- 292.101281 162.2
[M+Na-2H]- 254.062096 152.9
[M]+ 233.08688142 148.6
[M]- 233.08797858 148.6
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.