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 175.8
[M+Na]+ 344.12908 182.0
[M-H]- 320.13258 181.4
[M+NH4]+ 339.17368 191.8
[M+K]+ 360.10302 178.0
[M+H-H2O]+ 304.13712 168.6
[M+HCOO]- 366.13806 193.9
[M+CH3COO]- 380.15371 207.3
[M+Na-2H]- 342.11453 174.1
[M]+ 321.13931 181.3
[M]- 321.14041 181.3
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