CID 36991

Benzyl alcohol, p-hydroxy-alpha-(1-((1-methyl-2-(phenylthio)ethyl)amino)ethyl)-, hydrochloride

Structural Information

Molecular Formula
C18H23NO2S
SMILES
CC(CSC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O
InChI
InChI=1S/C18H23NO2S/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
InChIKey
YDEZAQGRVURKDS-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-(1-phenylsulfanylpropan-2-ylamino)propyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.14496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15224 174.7
[M+Na]+ 340.13418 177.7
[M-H]- 316.13768 177.8
[M+NH4]+ 335.17878 187.4
[M+K]+ 356.10812 172.8
[M+H-H2O]+ 300.14222 167.0
[M+HCOO]- 362.14316 187.9
[M+CH3COO]- 376.15881 205.4
[M+Na-2H]- 338.11963 173.6
[M]+ 317.14441 174.4
[M]- 317.14551 174.4
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.