CID 462629

Chembl88251

Structural Information

Molecular Formula

C₁₄H₁₇NO₂S₂

SMILES

CN(C)C1=CC(=CC=C1)OCC2=CC=C(SS2)CO

InChI

InChI=1S/C14H17NO2S2/c1-15(2)11-4-3-5-12(8-11)17-10-14-7-6-13(9-16)18-19-14/h3-8,16H,9-10H2,1-2H3

InChIKey

SVXQEUWFDUWQPI-UHFFFAOYSA-N

Compound name

[6-[[3-(dimethylamino)phenoxy]methyl]dithiin-3-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 295.07007 Da
Monoisotopic Mass: 2.2
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]+	296.07735	162.6
[M+Na]+	318.05929	168.8
[M-H]-	294.06279	168.6
[M+NH4]+	313.10389	178.2
[M+K]+	334.03323	164.0
[M+H-H2O]+	278.06733	155.1
[M+HCOO]-	340.06827	175.0
[M+CH3COO]-	354.08392	202.5
[M+Na-2H]-	316.04474	163.3
[M]+	295.06952	165.5
[M]-	295.07062	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe