CID 3069910

85462-93-7

Structural Information

Molecular Formula
C20H27NO4S
SMILES
COC1=C(C=C(C=C1)CCNCC(COC2=CSC3=C2CCC3)O)OC
InChI
InChI=1S/C20H27NO4S/c1-23-17-7-6-14(10-18(17)24-2)8-9-21-11-15(22)12-25-19-13-26-20-5-3-4-16(19)20/h6-7,10,13,15,21-22H,3-5,8-9,11-12H2,1-2H3
InChIKey
BIVDQKSAGWGEFN-UHFFFAOYSA-N
Compound name
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-3-yloxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.16608 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.17336 190.2
[M+Na]+ 400.15530 195.1
[M-H]- 376.15880 196.2
[M+NH4]+ 395.19990 206.4
[M+K]+ 416.12924 191.5
[M+H-H2O]+ 360.16334 183.9
[M+HCOO]- 422.16428 206.8
[M+CH3COO]- 436.17993 216.3
[M+Na-2H]- 398.14075 187.5
[M]+ 377.16553 196.8
[M]- 377.16663 196.8
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.