CID 316247

Sodium (4-nitrophenyl)methanesulfonate

Structural Information

Molecular Formula
C7H7NO5S
SMILES
C1=CC(=CC=C1CS(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO5S/c9-8(10)7-3-1-6(2-4-7)5-14(11,12)13/h1-4H,5H2,(H,11,12,13)
InChIKey
VWLGQKLHWIVCCZ-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

625
Patents

217.00449 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.01177 139.7
[M+Na]+ 239.99371 147.3
[M-H]- 215.99721 142.6
[M+NH4]+ 235.03831 156.8
[M+K]+ 255.96765 140.6
[M+H-H2O]+ 200.00175 138.7
[M+HCOO]- 262.00269 158.5
[M+CH3COO]- 276.01834 173.2
[M+Na-2H]- 237.97916 147.1
[M]+ 217.00394 140.0
[M]- 217.00504 140.0
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.