CID 101142

2-chlorocyclohexyl 2,4-dinitrophenyl sulfone

Structural Information

Molecular Formula
C12H13ClN2O6S
SMILES
C1CCC(C(C1)S(=O)(=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C12H13ClN2O6S/c13-9-3-1-2-4-11(9)22(20,21)12-6-5-8(14(16)17)7-10(12)15(18)19/h5-7,9,11H,1-4H2
InChIKey
GQLQCMKDSNJDKL-UHFFFAOYSA-N
Compound name
1-(2-chlorocyclohexyl)sulfonyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

348.01828 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.02556 174.9
[M+Na]+ 371.00750 178.0
[M-H]- 347.01100 180.4
[M+NH4]+ 366.05210 186.1
[M+K]+ 386.98144 166.0
[M+H-H2O]+ 331.01554 177.5
[M+HCOO]- 393.01648 186.2
[M+CH3COO]- 407.03213 194.1
[M+Na-2H]- 368.99295 180.5
[M]+ 348.01773 171.4
[M]- 348.01883 171.4
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