CID 36993

34920-64-4

Structural Information

Molecular Formula
C18H23NO2S
SMILES
C1=CC=C(C=C1)SCCCNCCC(C2=CC=C(C=C2)O)O
InChI
InChI=1S/C18H23NO2S/c20-16-9-7-15(8-10-16)18(21)11-13-19-12-4-14-22-17-5-2-1-3-6-17/h1-3,5-10,18-21H,4,11-14H2
InChIKey
KCGMYHBKWHSYKB-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-3-(3-phenylsulfanylpropylamino)propyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.14496 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15224 173.7
[M+Na]+ 340.13418 177.4
[M-H]- 316.13768 176.6
[M+NH4]+ 335.17878 186.6
[M+K]+ 356.10812 171.3
[M+H-H2O]+ 300.14222 165.7
[M+HCOO]- 362.14316 189.0
[M+CH3COO]- 376.15881 203.6
[M+Na-2H]- 338.11963 174.8
[M]+ 317.14441 174.5
[M]- 317.14551 174.5
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.