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
2
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]+ 330.115826 174.1
[M+Na]+ 352.097768 181.8
[M-H]- 328.101274 179.7
[M+NH4]+ 347.142373 190.0
[M+K]+ 368.071708 176.3
[M+H-H2O]+ 312.105810 167.5
[M+HCOO]- 374.106751 191.7
[M+CH3COO]- 388.122401 205.4
[M+Na-2H]- 350.083216 175.9
[M]+ 329.10800142 178.6
[M]- 329.10909858 178.6
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.