CID 99799

73927-20-5

Structural Information

Molecular Formula
C12H13ClN2O5S
SMILES
C1CCC(C(C1)S(=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C12H13ClN2O5S/c13-9-3-1-2-4-11(9)21(20)12-6-5-8(14(16)17)7-10(12)15(18)19/h5-7,9,11H,1-4H2
InChIKey
OMSWTTLZLNVEJO-UHFFFAOYSA-N
Compound name
1-(2-chlorocyclohexyl)sulfinyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.02338 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03066 171.9
[M+Na]+ 355.01260 174.5
[M-H]- 331.01610 177.1
[M+NH4]+ 350.05720 183.8
[M+K]+ 370.98654 162.6
[M+H-H2O]+ 315.02064 174.3
[M+HCOO]- 377.02158 183.3
[M+CH3COO]- 391.03723 193.6
[M+Na-2H]- 352.99805 174.2
[M]+ 332.02283 167.8
[M]- 332.02393 167.8
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

No patent data available for this compound.