CID 323804

2-(((3,4-dimethoxyphenyl)ethyl)amino)-1-(5-methyl-2-thienyl)ethanol oxalate

Structural Information

Molecular Formula
C17H23NO3S
SMILES
CC1=CC=C(S1)C(CNCCC2=CC(=C(C=C2)OC)OC)O
InChI
InChI=1S/C17H23NO3S/c1-12-4-7-17(22-12)14(19)11-18-9-8-13-5-6-15(20-2)16(10-13)21-3/h4-7,10,14,18-19H,8-9,11H2,1-3H3
InChIKey
JYCMKXOEIKFBHF-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-methylthiophen-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

321.13986 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.14714 176.4
[M+Na]+ 344.12908 186.5
[M+NH4]+ 339.17368 183.8
[M+K]+ 360.10302 180.0
[M-H]- 320.13258 179.7
[M+Na-2H]- 342.11453 181.4
[M]+ 321.13931 179.1
[M]- 321.14041 179.1
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

patents stripe