CID 3058720

1-(benzo(b)thien-3-yloxy)-3-((2-(3,4-dimethoxyphenyl)ethyl)amino)-2-propanol hydrochloride

Structural Information

Molecular Formula
C21H25NO4S
SMILES
COC1=C(C=C(C=C1)CCNCC(COC2=CSC3=CC=CC=C32)O)OC
InChI
InChI=1S/C21H25NO4S/c1-24-18-8-7-15(11-19(18)25-2)9-10-22-12-16(23)13-26-20-14-27-21-6-4-3-5-17(20)21/h3-8,11,14,16,22-23H,9-10,12-13H2,1-2H3
InChIKey
FTGMKECRYGEOTK-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-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

387.15042 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15770 190.9
[M+Na]+ 410.13964 197.4
[M-H]- 386.14314 197.3
[M+NH4]+ 405.18424 205.0
[M+K]+ 426.11358 192.8
[M+H-H2O]+ 370.14768 183.2
[M+HCOO]- 432.14862 209.2
[M+CH3COO]- 446.16427 218.6
[M+Na-2H]- 408.12509 191.8
[M]+ 387.14987 199.5
[M]- 387.15097 199.5
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.