CID 88784

21081-74-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

234.97061 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.97789 142.2
[M+Na]+ 257.95983 151.7
[M-H]- 233.96333 146.9
[M+NH4]+ 253.00443 160.6
[M+K]+ 273.93377 144.0
[M+H-H2O]+ 217.96787 142.7
[M+HCOO]- 279.96881 157.8
[M+CH3COO]- 293.98446 178.9
[M+Na-2H]- 255.94528 148.7
[M]+ 234.97006 145.4
[M]- 234.97116 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