CID 16206182

Ns00066319

Structural Information

Molecular Formula
C7H8N2O7S
SMILES
COC1=CC(=C(C=C1N)OS(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O7S/c1-15-6-3-5(9(10)11)7(2-4(6)8)16-17(12,13)14/h2-3H,8H2,1H3,(H,12,13,14)
InChIKey
HRQLYJWJWAWGLP-UHFFFAOYSA-N
Compound name
(5-amino-4-methoxy-2-nitrophenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.00522 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.012496 147.2
[M+Na]+ 286.994438 154.6
[M-H]- 262.997944 149.7
[M+NH4]+ 282.039043 161.8
[M+K]+ 302.968378 148.5
[M+H-H2O]+ 247.002480 145.4
[M+HCOO]- 309.003421 166.4
[M+CH3COO]- 323.019071 184.5
[M+Na-2H]- 284.979886 153.9
[M]+ 264.00467142 148.9
[M]- 264.00576858 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.