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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	276.105276	160.9
[M+Na]+	298.087218	168.1
[M-H]-	274.090724	167.5
[M+NH4]+	293.131823	177.7
[M+K]+	314.061158	165.2
[M+H-H2O]+	258.095260	154.0
[M+HCOO]-	320.096201	175.5
[M+CH3COO]-	334.111851	172.6
[M+Na-2H]-	296.072666	162.9
[M]+	275.09745142	162.7
[M]-	275.09854858	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe