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]+ 356.189006 186.9
[M+Na]+ 378.170948 189.8
[M-H]- 354.174454 188.6
[M+NH4]+ 373.215553 202.2
[M+K]+ 394.144888 187.3
[M+H-H2O]+ 338.178990 181.3
[M+HCOO]- 400.179931 197.9
[M+CH3COO]- 414.195581 213.0
[M+Na-2H]- 376.156396 185.0
[M]+ 355.18118142 190.6
[M]- 355.18227858 190.6
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.