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 185.7
[M+Na]+ 364.15530 190.0
[M-H]- 340.15880 188.4
[M+NH4]+ 359.19990 203.6
[M+K]+ 380.12924 188.0
[M+H-H2O]+ 324.16334 181.0
[M+HCOO]- 386.16428 199.2
[M+CH3COO]- 400.17993 209.7
[M+Na-2H]- 362.14075 182.9
[M]+ 341.16553 191.3
[M]- 341.16663 191.3
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.