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
3
Annotation Hits

34
References

621
Patents

217.00449 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.011766 139.9
[M+Na]+ 239.993708 148.0
[M-H]- 215.997214 144.3
[M+NH4]+ 235.038313 157.9
[M+K]+ 255.967648 142.3
[M+H-H2O]+ 200.001750 138.7
[M+HCOO]- 262.002691 160.3
[M+CH3COO]- 276.018341 176.0
[M+Na-2H]- 237.979156 147.8
[M]+ 217.00394142 142.1
[M]- 217.00503858 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

literature stripe

Patent stripe

patents stripe