CID 69225

34005-16-8

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

80
Patents

218.98376 Da
Monoisotopic Mass

0.7
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