CID 3069887

Brn 6067575

Structural Information

Molecular Formula

C₁₆H₂₅NO₄S

SMILES

CCOC(=O)C1=C(C2=C(S1)CCC2)OCC(CNC(C)C)O

InChI

InChI=1S/C16H25NO4S/c1-4-20-16(19)15-14(12-6-5-7-13(12)22-15)21-9-11(18)8-17-10(2)3/h10-11,17-18H,4-9H2,1-3H3

InChIKey

AVSYSNRGJHFIEO-UHFFFAOYSA-N

Compound name

ethyl 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.15042 Da
Monoisotopic Mass: 2.6
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]+	328.157696	181.1
[M+Na]+	350.139638	185.1
[M-H]-	326.143144	183.7
[M+NH4]+	345.184243	199.2
[M+K]+	366.113578	183.2
[M+H-H2O]+	310.147680	175.9
[M+HCOO]-	372.148621	195.3
[M+CH3COO]-	386.164271	207.9
[M+Na-2H]-	348.125086	176.4
[M]+	327.14987142	186.2
[M]-	327.15096858	186.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.