CID 3018163

Sodium 4-chloro-5-nitrotoluene-3-sulphonate

Structural Information

Molecular Formula
C7H6ClNO5S
SMILES
CC1=CC(=C(C(=C1)S(=O)(=O)O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO5S/c1-4-2-5(9(10)11)7(8)6(3-4)15(12,13)14/h2-3H,1H3,(H,12,13,14)
InChIKey
JRFKZZOOISQZRA-UHFFFAOYSA-N
Compound name
2-chloro-5-methyl-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.96552 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.972796 144.1
[M+Na]+ 273.954738 153.6
[M-H]- 249.958244 147.6
[M+NH4]+ 268.999343 161.3
[M+K]+ 289.928678 145.6
[M+H-H2O]+ 233.962780 144.9
[M+HCOO]- 295.963721 158.4
[M+CH3COO]- 309.979371 179.5
[M+Na-2H]- 271.940186 150.0
[M]+ 250.96497142 147.1
[M]- 250.96606858 147.1
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.