CID 10195080

608142-27-4

Structural Information

Molecular Formula
C12H19NO4S
SMILES
CCOC1=C(C=CC(=C1)[C@H](CS(=O)(=O)C)N)OC
InChI
InChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3/t10-/m0/s1
InChIKey
BXUJVINGXQGNFD-JTQLQIEISA-N
Compound name
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

643
Patents

273.1035 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.11078 160.3
[M+Na]+ 296.09272 167.4
[M-H]- 272.09622 163.5
[M+NH4]+ 291.13732 176.6
[M+K]+ 312.06666 165.0
[M+H-H2O]+ 256.10076 153.8
[M+HCOO]- 318.10170 177.4
[M+CH3COO]- 332.11735 198.5
[M+Na-2H]- 294.07817 161.6
[M]+ 273.10295 165.5
[M]- 273.10405 165.5
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