CID 55312

Benzo(b)thiophene-3-carboxylic acid, 2-(4-morpholinyl)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C15H17NO3S
SMILES
C1COCCN1CCOC(=O)C2=CSC3=CC=CC=C32
InChI
InChI=1S/C15H17NO3S/c17-15(19-10-7-16-5-8-18-9-6-16)13-11-20-14-4-2-1-3-12(13)14/h1-4,11H,5-10H2
InChIKey
MCADRKPBCHSBRK-UHFFFAOYSA-N
Compound name
2-morpholin-4-ylethyl 1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.09293 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.100206 164.3
[M+Na]+ 314.082148 171.3
[M-H]- 290.085654 170.9
[M+NH4]+ 309.126753 180.4
[M+K]+ 330.056088 169.0
[M+H-H2O]+ 274.090190 157.2
[M+HCOO]- 336.091131 179.1
[M+CH3COO]- 350.106781 175.8
[M+Na-2H]- 312.067596 166.5
[M]+ 291.09238142 167.4
[M]- 291.09347858 167.4
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.