CID 3046072

1-propanone, 1-benzo(b)thien-2-yl-3-(1-piperidinyl)-, ethanedioate

Structural Information

Molecular Formula
C16H19NOS
SMILES
C1CCN(CC1)CCC(=O)C2=CC3=CC=CC=C3S2
InChI
InChI=1S/C16H19NOS/c18-14(8-11-17-9-4-1-5-10-17)16-12-13-6-2-3-7-15(13)19-16/h2-3,6-7,12H,1,4-5,8-11H2
InChIKey
ULTRNSYDZGYDIO-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-2-yl)-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

273.11874 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12602 162.6
[M+Na]+ 296.10796 169.2
[M-H]- 272.11146 168.3
[M+NH4]+ 291.15256 180.7
[M+K]+ 312.08190 164.5
[M+H-H2O]+ 256.11600 155.3
[M+HCOO]- 318.11694 177.4
[M+CH3COO]- 332.13259 173.8
[M+Na-2H]- 294.09341 163.3
[M]+ 273.11819 162.7
[M]- 273.11929 162.7
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

patents stripe