CID 92851346

78995-75-2

Structural Information

Molecular Formula
C9H13NO5S
SMILES
CNC[C@@H](C1=CC(=C(C=C1)O)O)S(=O)(=O)O
InChI
InChI=1S/C9H13NO5S/c1-10-5-9(16(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9-12H,5H2,1H3,(H,13,14,15)/t9-/m0/s1
InChIKey
TYYGQMPOZGEFQL-VIFPVBQESA-N
Compound name
(1R)-1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

247.05144 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.05872 151.7
[M+Na]+ 270.04066 159.7
[M+NH4]+ 265.08526 156.7
[M+K]+ 286.01460 155.9
[M-H]- 246.04416 150.0
[M+Na-2H]- 268.02611 154.1
[M]+ 247.05089 152.4
[M]- 247.05199 152.4
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

patents stripe