CID 3059116

Brn 5105642

Structural Information

Molecular Formula
C17H23NO4S
SMILES
COC1=C(C=C(C=C1)CCNCC(COC2=CSC=C2)O)OC
InChI
InChI=1S/C17H23NO4S/c1-20-16-4-3-13(9-17(16)21-2)5-7-18-10-14(19)11-22-15-6-8-23-12-15/h3-4,6,8-9,12,14,18-19H,5,7,10-11H2,1-2H3
InChIKey
CCKDSJAVUWFBTL-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-thiophen-3-yloxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.13477 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.14205 179.3
[M+Na]+ 360.12399 188.5
[M+NH4]+ 355.16859 186.0
[M+K]+ 376.09793 182.4
[M-H]- 336.12749 182.0
[M+Na-2H]- 358.10944 184.1
[M]+ 337.13422 181.6
[M]- 337.13532 181.6
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.