CID 392076

Nsc691891

Structural Information

Molecular Formula
C20H21NO2S
SMILES
CC1CCCCN1CC(=O)C2=CC3=C(C=C2)OC4=CC=CC=C4S3
InChI
InChI=1S/C20H21NO2S/c1-14-6-4-5-11-21(14)13-16(22)15-9-10-18-20(12-15)24-19-8-3-2-7-17(19)23-18/h2-3,7-10,12,14H,4-6,11,13H2,1H3
InChIKey
ONJUREUCGKVEGP-UHFFFAOYSA-N
Compound name
2-(2-methylpiperidin-1-yl)-1-phenoxathiin-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1293 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13658 176.6
[M+Na]+ 362.11852 182.2
[M-H]- 338.12202 182.8
[M+NH4]+ 357.16312 189.5
[M+K]+ 378.09246 177.9
[M+H-H2O]+ 322.12656 167.7
[M+HCOO]- 384.12750 185.3
[M+CH3COO]- 398.14315 185.7
[M+Na-2H]- 360.10397 179.0
[M]+ 339.12875 175.5
[M]- 339.12985 175.5
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.