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: 809
Patents: 318.15277 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.16005	173.4
[M+Na]+	341.14199	177.7
[M-H]-	317.14549	180.4
[M+NH4]+	336.18659	188.0
[M+K]+	357.11593	168.8
[M+H-H2O]+	301.15003	168.8
[M+HCOO]-	363.15097	184.6
[M+CH3COO]-	377.16662	192.0
[M+Na-2H]-	339.12744	178.5
[M]+	318.15222	170.3
[M]-	318.15332	170.3

Literature stripe

literature stripe

Patent stripe

patents stripe