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]+ 304.13658 169.4
[M+Na]+ 326.11852 173.6
[M-H]- 302.12202 172.6
[M+NH4]+ 321.16312 182.9
[M+K]+ 342.09246 167.7
[M+H-H2O]+ 286.12656 161.7
[M+HCOO]- 348.12750 185.0
[M+CH3COO]- 362.14315 200.6
[M+Na-2H]- 324.10397 171.0
[M]+ 303.12875 169.9
[M]- 303.12985 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.