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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15770 181.1
[M+Na]+ 350.13964 185.1
[M-H]- 326.14314 183.7
[M+NH4]+ 345.18424 199.2
[M+K]+ 366.11358 183.2
[M+H-H2O]+ 310.14768 175.9
[M+HCOO]- 372.14862 195.3
[M+CH3COO]- 386.16427 207.9
[M+Na-2H]- 348.12509 176.4
[M]+ 327.14987 186.2
[M]- 327.15097 186.2
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.