CID 165879

4-nitrocatechol sulfate

Structural Information

Molecular Formula
C6H5NO7S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O
InChI
InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
InChIKey
XMCCOOONGGUOLA-UHFFFAOYSA-N
Compound name
(2-hydroxy-5-nitrophenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

207
Patents

234.97867 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.98595 140.0
[M+Na]+ 257.96789 147.7
[M-H]- 233.97139 141.8
[M+NH4]+ 253.01249 155.6
[M+K]+ 273.94183 141.4
[M+H-H2O]+ 217.97593 139.0
[M+HCOO]- 279.97687 158.0
[M+CH3COO]- 293.99252 173.2
[M+Na-2H]- 255.95334 147.7
[M]+ 234.97812 141.1
[M]- 234.97922 141.1
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