CID 55332

Brn 6068607

Structural Information

Molecular Formula
C17H27NO4S
SMILES
CCOC(=O)C1=C(C2=C(S1)CCCC2)OCC(CNC(C)C)O
InChI
InChI=1S/C17H27NO4S/c1-4-21-17(20)16-15(13-7-5-6-8-14(13)23-16)22-10-12(19)9-18-11(2)3/h11-12,18-19H,4-10H2,1-3H3
InChIKey
YAGCAGDJBAFDJR-UHFFFAOYSA-N
Compound name
ethyl 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.16608 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.17336 182.2
[M+Na]+ 364.15530 184.8
[M-H]- 340.15880 183.9
[M+NH4]+ 359.19990 197.8
[M+K]+ 380.12924 182.5
[M+H-H2O]+ 324.16334 176.1
[M+HCOO]- 386.16428 193.9
[M+CH3COO]- 400.17993 211.1
[M+Na-2H]- 362.14075 178.5
[M]+ 341.16553 185.4
[M]- 341.16663 185.4
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.