CID 3059683

Brn 5610859

Structural Information

Molecular Formula
C19H28N2O3S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)OC=C)NC(C)(N3CCCCC3)O
InChI
InChI=1S/C19H28N2O3S/c1-4-24-18(22)16-14-9-8-13(2)12-15(14)25-17(16)20-19(3,23)21-10-6-5-7-11-21/h4,13,20,23H,1,5-12H2,2-3H3
InChIKey
LIDLRLVBWSCOJF-UHFFFAOYSA-N
Compound name
ethenyl 2-[(1-hydroxy-1-piperidin-1-ylethyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.18207 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.18935 187.5
[M+Na]+ 387.17129 190.0
[M-H]- 363.17479 190.5
[M+NH4]+ 382.21589 200.7
[M+K]+ 403.14523 185.6
[M+H-H2O]+ 347.17933 180.8
[M+HCOO]- 409.18027 195.2
[M+CH3COO]- 423.19592 213.8
[M+Na-2H]- 385.15674 185.0
[M]+ 364.18152 184.4
[M]- 364.18262 184.4
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.