CID 80774

59312-73-1

Structural Information

Molecular Formula
C7H8N2O6S
SMILES
COC1=CC(=C(C=C1N)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O6S/c1-15-6-3-5(9(10)11)7(2-4(6)8)16(12,13)14/h2-3H,8H2,1H3,(H,12,13,14)
InChIKey
QQSSZTDQUIRFNT-UHFFFAOYSA-N
Compound name
5-amino-4-methoxy-2-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

248.0103 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.01758 144.5
[M+Na]+ 270.99952 152.2
[M-H]- 247.00302 147.1
[M+NH4]+ 266.04412 160.0
[M+K]+ 286.97346 145.6
[M+H-H2O]+ 231.00756 143.0
[M+HCOO]- 293.00850 163.6
[M+CH3COO]- 307.02415 182.1
[M+Na-2H]- 268.98497 150.8
[M]+ 248.00975 144.9
[M]- 248.01085 144.9
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

patents stripe