CID 200537

2238-77-9

Structural Information

Molecular Formula
C20H26NO2S
SMILES
C=CC[N+]1(CCOCC1)CCC(C2=CC=CC=C2)(C3=CC=CS3)O
InChI
InChI=1S/C20H26NO2S/c1-2-11-21(13-15-23-16-14-21)12-10-20(22,19-9-6-17-24-19)18-7-4-3-5-8-18/h2-9,17,22H,1,10-16H2/q+1
InChIKey
SYOVJJYWKNRKHS-UHFFFAOYSA-N
Compound name
1-phenyl-3-(4-prop-2-enylmorpholin-4-ium-4-yl)-1-thiophen-2-ylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.16843 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.17571 181.9
[M+Na]+ 367.15765 185.5
[M-H]- 343.16115 188.4
[M+NH4]+ 362.20225 195.3
[M+K]+ 383.13159 175.5
[M+H-H2O]+ 327.16569 176.9
[M+HCOO]- 389.16663 192.5
[M+CH3COO]- 403.18228 197.0
[M+Na-2H]- 365.14310 185.8
[M]+ 344.16788 178.7
[M]- 344.16898 178.7
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.