CID 89600

22117-79-9

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

98
Patents

250.96552 Da
Monoisotopic Mass

2.2
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

No literature data available for this compound.

Patent stripe

patents stripe