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]+ 218.011766 139.7
[M+Na]+ 239.993708 147.3
[M-H]- 215.997214 142.6
[M+NH4]+ 235.038313 156.8
[M+K]+ 255.967648 140.6
[M+H-H2O]+ 200.001750 138.7
[M+HCOO]- 262.002691 158.5
[M+CH3COO]- 276.018341 173.2
[M+Na-2H]- 237.979156 147.1
[M]+ 217.00394142 140.0
[M]- 217.00503858 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

literature stripe

Patent stripe

patents stripe