CID 22582

Methyl-4-nitrobenzenesulfonate

Structural Information

Molecular Formula
C7H7NO5S
SMILES
COS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO5S/c1-13-14(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey
RMNJNEUWTBBZPT-UHFFFAOYSA-N
Compound name
methyl 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

609
Patents

217.00449 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.01177 139.9
[M+Na]+ 239.99371 148.0
[M-H]- 215.99721 144.3
[M+NH4]+ 235.03831 157.9
[M+K]+ 255.96765 142.3
[M+H-H2O]+ 200.00175 138.7
[M+HCOO]- 262.00269 160.3
[M+CH3COO]- 276.01834 176.0
[M+Na-2H]- 237.97916 147.8
[M]+ 217.00394 142.1
[M]- 217.00504 142.1
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.