CID 3069892

Brn 6068079

Structural Information

Molecular Formula
C17H27NO4S
SMILES
CCOC(=O)C1=C(C2=C(S1)CCC2)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C17H27NO4S/c1-5-21-16(20)15-14(12-7-6-8-13(12)23-15)22-10-11(19)9-18-17(2,3)4/h11,18-19H,5-10H2,1-4H3
InChIKey
CYYGWOYIZFGDFB-UHFFFAOYSA-N
Compound name
ethyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.16608 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.17336 182.6
[M+Na]+ 364.15530 187.1
[M+NH4]+ 359.19990 188.4
[M+K]+ 380.12924 185.5
[M-H]- 340.15880 181.4
[M+Na-2H]- 362.14075 181.8
[M]+ 341.16553 182.9
[M]- 341.16663 182.9
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

No patent data available for this compound.