CID 53566

76981-89-0

Structural Information

Molecular Formula
C19H28N2O3S
SMILES
CCOC(=O)C1=C(SC2=C1CC(CC2)C)NC(=O)CN3CCCCC3
InChI
InChI=1S/C19H28N2O3S/c1-3-24-19(23)17-14-11-13(2)7-8-15(14)25-18(17)20-16(22)12-21-9-5-4-6-10-21/h13H,3-12H2,1-2H3,(H,20,22)
InChIKey
USJYYZMMBGDYKJ-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

364.18207 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.18935 187.5
[M+Na]+ 387.17129 189.9
[M-H]- 363.17479 191.8
[M+NH4]+ 382.21589 201.4
[M+K]+ 403.14523 186.2
[M+H-H2O]+ 347.17933 180.0
[M+HCOO]- 409.18027 197.2
[M+CH3COO]- 423.19592 216.0
[M+Na-2H]- 385.15674 183.0
[M]+ 364.18152 185.9
[M]- 364.18262 185.9
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