CID 50951

5-nitro-2-sulfamoylbenzoic acid methyl ester

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0103 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.01758 148.7
[M+Na]+ 282.99952 158.2
[M+NH4]+ 278.04412 153.8
[M+K]+ 298.97346 157.0
[M-H]- 259.00302 149.0
[M+Na-2H]- 280.98497 152.1
[M]+ 260.00975 150.1
[M]- 260.01085 150.1
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.