CID 29981497

662149-13-5

Structural Information

Molecular Formula
C18H19NO2S
SMILES
CNCC[C@@H](C1=CC=CS1)OC2=CC=C(C3=CC=CC=C32)O
InChI
InChI=1S/C18H19NO2S/c1-19-11-10-17(18-7-4-12-22-18)21-16-9-8-15(20)13-5-2-3-6-14(13)16/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1
InChIKey
DRRXQCXSBONKPD-KRWDZBQOSA-N
Compound name
4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

313.11365 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.120926 171.2
[M+Na]+ 336.102868 178.9
[M-H]- 312.106374 177.9
[M+NH4]+ 331.147473 188.4
[M+K]+ 352.076808 173.5
[M+H-H2O]+ 296.110910 164.3
[M+HCOO]- 358.111851 190.2
[M+CH3COO]- 372.127501 182.7
[M+Na-2H]- 334.088316 173.8
[M]+ 313.11310142 175.7
[M]- 313.11419858 175.7
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.