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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	342.173356	185.7
[M+Na]+	364.155298	190.0
[M-H]-	340.158804	188.4
[M+NH4]+	359.199903	203.6
[M+K]+	380.129238	188.0
[M+H-H2O]+	324.163340	181.0
[M+HCOO]-	386.164281	199.2
[M+CH3COO]-	400.179931	209.7
[M+Na-2H]-	362.140746	182.9
[M]+	341.16553142	191.3
[M]-	341.16662858	191.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.