CID 3046074

1-propanone, 1-benzo(b)thien-2-yl-3-(4-morpholinyl)-, ethanedioate

Structural Information

Molecular Formula
C15H17NO2S
SMILES
C1COCCN1CCC(=O)C2=CC3=CC=CC=C3S2
InChI
InChI=1S/C15H17NO2S/c17-13(5-6-16-7-9-18-10-8-16)15-11-12-3-1-2-4-14(12)19-15/h1-4,11H,5-10H2
InChIKey
RAKOOZFXFOXAOL-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-2-yl)-3-morpholin-4-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

275.098 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10528 160.9
[M+Na]+ 298.08722 168.1
[M-H]- 274.09072 167.5
[M+NH4]+ 293.13182 177.7
[M+K]+ 314.06116 165.2
[M+H-H2O]+ 258.09526 154.0
[M+HCOO]- 320.09620 175.5
[M+CH3COO]- 334.11185 172.6
[M+Na-2H]- 296.07267 162.9
[M]+ 275.09745 162.7
[M]- 275.09855 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