CID 3042162

Ethanol, 2-((3,4-dimethoxyphenethyl)amino)-1-(5-phenyl-2-thienyl)-, hydrochloride

Structural Information

Molecular Formula
C22H25NO3S
SMILES
COC1=C(C=C(C=C1)CCNCC(C2=CC=C(S2)C3=CC=CC=C3)O)OC
InChI
InChI=1S/C22H25NO3S/c1-25-19-9-8-16(14-20(19)26-2)12-13-23-15-18(24)22-11-10-21(27-22)17-6-4-3-5-7-17/h3-11,14,18,23-24H,12-13,15H2,1-2H3
InChIKey
PNPGOQVVTHNACR-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

383.15552 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.16280 192.4
[M+Na]+ 406.14474 204.5
[M+NH4]+ 401.18934 200.2
[M+K]+ 422.11868 196.4
[M-H]- 382.14824 198.5
[M+Na-2H]- 404.13019 200.4
[M]+ 383.15497 196.3
[M]- 383.15607 196.3
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