CID 78454

Phenol, 2-amino-5-((2-(sulfooxy)ethyl)sulfonyl)-

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

52
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 159.8
[M+Na]+ 319.98690 166.8
[M-H]- 295.99040 159.6
[M+NH4]+ 315.03150 172.8
[M+K]+ 335.96084 162.1
[M+H-H2O]+ 279.99494 153.7
[M+HCOO]- 341.99588 169.6
[M+CH3COO]- 356.01153 191.5
[M+Na-2H]- 317.97235 163.6
[M]+ 296.99713 162.9
[M]- 296.99823 162.9
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