CID 87452

4-methoxy-2-nitrobenzenesulfonyl chloride

Structural Information

Molecular Formula
C7H6ClNO5S
SMILES
COC1=CC(=C(C=C1)S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO5S/c1-14-5-2-3-7(15(8,12)13)6(4-5)9(10)11/h2-4H,1H3
InChIKey
OGHAPVZVXLHURO-UHFFFAOYSA-N
Compound name
4-methoxy-2-nitrobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

189
Patents

250.96552 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.972796 145.3
[M+Na]+ 273.954738 154.5
[M-H]- 249.958244 149.9
[M+NH4]+ 268.999343 162.9
[M+K]+ 289.928678 147.3
[M+H-H2O]+ 233.962780 145.5
[M+HCOO]- 295.963721 161.1
[M+CH3COO]- 309.979371 181.0
[M+Na-2H]- 271.940186 152.1
[M]+ 250.96497142 149.8
[M]- 250.96606858 149.8
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