CID 392074

Nsc691890

Structural Information

Molecular Formula
C19H19NO2S
SMILES
C1CCN(CC1)CC(=O)C2=CC3=C(C=C2)OC4=CC=CC=C4S3
InChI
InChI=1S/C19H19NO2S/c21-15(13-20-10-4-1-5-11-20)14-8-9-17-19(12-14)23-18-7-3-2-6-16(18)22-17/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKey
YAQJXKLJOYADSC-UHFFFAOYSA-N
Compound name
1-phenoxathiin-2-yl-2-piperidin-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.11365 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12093 171.5
[M+Na]+ 348.10287 176.7
[M-H]- 324.10637 177.6
[M+NH4]+ 343.14747 184.7
[M+K]+ 364.07681 172.6
[M+H-H2O]+ 308.11091 162.7
[M+HCOO]- 370.11185 180.7
[M+CH3COO]- 384.12750 180.8
[M+Na-2H]- 346.08832 175.1
[M]+ 325.11310 169.7
[M]- 325.11420 169.7
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.