CID 44344115

Chembl326713

Structural Information

Molecular Formula
C18H19NO3S
SMILES
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=C2C=CC(=C3O)O
InChI
InChI=1S/C18H19NO3S/c1-19-10-9-16(17-6-3-11-23-17)22-15-5-2-4-13-12(15)7-8-14(20)18(13)21/h2-8,11,16,19-21H,9-10H2,1H3/t16-/m0/s1
InChIKey
GGNUKUMOMWBKFX-INIZCTEOSA-N
Compound name
5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.10855 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11583 174.8
[M+Na]+ 352.09777 187.1
[M+NH4]+ 347.14237 183.0
[M+K]+ 368.07171 179.9
[M-H]- 328.10127 179.0
[M+Na-2H]- 350.08322 181.4
[M]+ 329.10800 178.2
[M]- 329.10910 178.2
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

No patent data available for this compound.