CID 69228

Sodium 4-hydroxy-3-nitrobenzenesulfonate

Structural Information

Molecular Formula
C6H5NO6S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C6H5NO6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,11,12,13)
InChIKey
JBMAUZQHVVHPEL-UHFFFAOYSA-N
Compound name
4-hydroxy-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1142
Patents

218.98376 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.99104 137.1
[M+Na]+ 241.97298 145.2
[M-H]- 217.97648 139.0
[M+NH4]+ 237.01758 153.6
[M+K]+ 257.94692 138.4
[M+H-H2O]+ 201.98102 136.5
[M+HCOO]- 263.98196 154.9
[M+CH3COO]- 277.99761 170.9
[M+Na-2H]- 239.95843 144.5
[M]+ 218.98321 136.9
[M]- 218.98431 136.9
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