CID 75104

Einecs 218-496-4

Structural Information

Molecular Formula
C7H6ClNO4S
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO4S/c1-14(12,13)7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
InChIKey
RAXJLPRGSRMIGR-UHFFFAOYSA-N
Compound name
4-chloro-1-methylsulfonyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

234.97061 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.977886 142.2
[M+Na]+ 257.959828 151.7
[M-H]- 233.963334 146.9
[M+NH4]+ 253.004433 160.6
[M+K]+ 273.933768 144.0
[M+H-H2O]+ 217.967870 142.7
[M+HCOO]- 279.968811 157.8
[M+CH3COO]- 293.984461 178.9
[M+Na-2H]- 255.945276 148.7
[M]+ 234.97006142 145.4
[M]- 234.97115858 145.4
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