CID 55334

85462-80-2

Structural Information

Molecular Formula
C18H29NO4S
SMILES
CCOC(=O)C1=C(C2=C(S1)CCCC2)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C18H29NO4S/c1-5-22-17(21)16-15(13-8-6-7-9-14(13)24-16)23-11-12(20)10-19-18(2,3)4/h12,19-20H,5-11H2,1-4H3
InChIKey
GPIQWZCBVYQATP-UHFFFAOYSA-N
Compound name
ethyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.18173 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18901 185.1
[M+Na]+ 378.17095 190.5
[M+NH4]+ 373.21555 190.9
[M+K]+ 394.14489 186.6
[M-H]- 354.17445 184.4
[M+Na-2H]- 376.15640 185.0
[M]+ 355.18118 185.7
[M]- 355.18228 185.7
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.