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

598
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 139.0
[M+Na]+ 239.99371 150.8
[M+NH4]+ 235.03831 146.0
[M+K]+ 255.96765 147.6
[M-H]- 215.99721 140.3
[M+Na-2H]- 237.97916 144.4
[M]+ 217.00394 141.3
[M]- 217.00504 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe