CID 3017663

Einecs 266-286-6

Structural Information

Molecular Formula
C20H27NO3S
SMILES
CC(CCC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)SC)O
InChI
InChI=1S/C20H27NO3S/c1-14(4-5-15-6-9-17(24-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)25-3/h6-12,14,19,21-23H,4-5,13H2,1-3H3
InChIKey
CRDBXRWQBYVTGN-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-2-methylsulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

361.17117 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.17845 186.4
[M+Na]+ 384.16039 190.3
[M-H]- 360.16389 189.7
[M+NH4]+ 379.20499 197.8
[M+K]+ 400.13433 185.1
[M+H-H2O]+ 344.16843 178.2
[M+HCOO]- 406.16937 200.0
[M+CH3COO]- 420.18502 215.0
[M+Na-2H]- 382.14584 184.1
[M]+ 361.17062 189.5
[M]- 361.17172 189.5
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

patents stripe