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]+ 250.00160 144.9
[M+Na]+ 271.98354 152.7
[M-H]- 247.98704 148.0
[M+NH4]+ 267.02814 160.7
[M+K]+ 287.95748 147.1
[M+H-H2O]+ 231.99158 143.6
[M+HCOO]- 293.99252 164.1
[M+CH3COO]- 308.00817 178.8
[M+Na-2H]- 269.96899 152.5
[M]+ 248.99377 148.3
[M]- 248.99487 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.