CID 5473

Tiemonium

Structural Information

Molecular Formula
C18H24NO2S
SMILES
C[N+]1(CCOCC1)CCC(C2=CC=CC=C2)(C3=CC=CS3)O
InChI
InChI=1S/C18H24NO2S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16/h2-8,15,20H,9-14H2,1H3/q+1
InChIKey
HJDYAOBDPZQHOD-UHFFFAOYSA-N
Compound name
3-(4-methylmorpholin-4-ium-4-yl)-1-phenyl-1-thiophen-2-ylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

17
References

792
Patents

318.15277 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16005 169.6
[M+Na]+ 341.14199 183.1
[M+NH4]+ 336.18659 180.8
[M+K]+ 357.11593 174.8
[M-H]- 317.14549 177.2
[M+Na-2H]- 339.12744 179.8
[M]+ 318.15222 174.8
[M]- 318.15332 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe