CID 36989

Brn 2290781

Structural Information

Molecular Formula
C17H21NO2S
SMILES
C1=CC=C(C=C1)SCCNCCC(C2=CC=C(C=C2)O)O
InChI
InChI=1S/C17H21NO2S/c19-15-8-6-14(7-9-15)17(20)10-11-18-12-13-21-16-4-2-1-3-5-16/h1-9,17-20H,10-13H2
InChIKey
GMAPGCJANWCMIT-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-3-(2-phenylsulfanylethylamino)propyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1293 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.136576 169.4
[M+Na]+ 326.118518 173.6
[M-H]- 302.122024 172.6
[M+NH4]+ 321.163123 182.9
[M+K]+ 342.092458 167.7
[M+H-H2O]+ 286.126560 161.7
[M+HCOO]- 348.127501 185.0
[M+CH3COO]- 362.143151 200.6
[M+Na-2H]- 324.103966 171.0
[M]+ 303.12875142 169.9
[M]- 303.12984858 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.