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 191.8
[M+Na]+ 406.14474 197.3
[M-H]- 382.14824 200.2
[M+NH4]+ 401.18934 204.7
[M+K]+ 422.11868 191.8
[M+H-H2O]+ 366.15278 183.4
[M+HCOO]- 428.15372 209.8
[M+CH3COO]- 442.16937 218.0
[M+Na-2H]- 404.13019 190.2
[M]+ 383.15497 196.6
[M]- 383.15607 196.6
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

patents stripe