CID 91556301

Sodium 2-methoxy-5-nitrophenyl sulfate

Structural Information

Molecular Formula
C7H7NO7S
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])OS(=O)(=O)O
InChI
InChI=1S/C7H7NO7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKey
OFEAGNHSEBDVQA-UHFFFAOYSA-N
Compound name
(2-methoxy-5-nitrophenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

248.99432 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.001596 144.9
[M+Na]+ 271.983538 152.7
[M-H]- 247.987044 148.0
[M+NH4]+ 267.028143 160.7
[M+K]+ 287.957478 147.1
[M+H-H2O]+ 231.991580 143.6
[M+HCOO]- 293.992521 164.1
[M+CH3COO]- 308.008171 178.8
[M+Na-2H]- 269.968986 152.5
[M]+ 248.99377142 148.3
[M]- 248.99486858 148.3
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

No patent data available for this compound.