CID 78455

4726-22-1

Structural Information

Molecular Formula
C8H11NO7S2
SMILES
C1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)N)O
InChI
InChI=1S/C8H11NO7S2/c9-7-5-6(1-2-8(7)10)17(11,12)4-3-16-18(13,14)15/h1-2,5,10H,3-4,9H2,(H,13,14,15)
InChIKey
SLLSIPBBZZFAKY-UHFFFAOYSA-N
Compound name
2-(3-amino-4-hydroxyphenyl)sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

296.99768 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.00496 162.6
[M+Na]+ 319.98690 169.0
[M+NH4]+ 315.03150 166.2
[M+K]+ 335.96084 164.8
[M-H]- 295.99040 159.4
[M+Na-2H]- 317.97235 163.6
[M]+ 296.99713 163.0
[M]- 296.99823 163.0
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