CID 13505616

Epinephrine sulfonic acid

Structural Information

Molecular Formula
C9H13NO5S
SMILES
CNCC(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)
InChIKey
TYYGQMPOZGEFQL-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

100
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 150.1
[M+Na]+ 270.04066 156.8
[M-H]- 246.04416 149.9
[M+NH4]+ 265.08526 165.3
[M+K]+ 286.01460 153.4
[M+H-H2O]+ 230.04870 144.6
[M+HCOO]- 292.04964 164.4
[M+CH3COO]- 306.06529 185.3
[M+Na-2H]- 268.02611 152.8
[M]+ 247.05089 151.0
[M]- 247.05199 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe