CID 66796

97-07-4

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

175
Patents

234.97061 Da
Monoisotopic Mass

1.5
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

literature stripe

Patent stripe

patents stripe