CID 121552904

Methyl 2-nitro-4-sulfamoylbenzoate

Structural Information

Molecular Formula
C8H8N2O6S
SMILES
COC(=O)C1=C(C=C(C=C1)S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O6S/c1-16-8(11)6-3-2-5(17(9,14)15)4-7(6)10(12)13/h2-4H,1H3,(H2,9,14,15)
InChIKey
NDQSHPHENRIJJY-UHFFFAOYSA-N
Compound name
methyl 2-nitro-4-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0103 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.01758 148.7
[M+Na]+ 282.99952 155.8
[M-H]- 259.00302 152.4
[M+NH4]+ 278.04412 164.1
[M+K]+ 298.97346 149.8
[M+H-H2O]+ 243.00756 146.9
[M+HCOO]- 305.00850 168.2
[M+CH3COO]- 319.02415 185.6
[M+Na-2H]- 280.98497 154.5
[M]+ 260.00975 149.6
[M]- 260.01085 149.6
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.