CID 1716414

5,5-dimethyl-2,2-bis[(4-nitrophenyl)sulfanyl]cyclohexane-1,3-dione

Structural Information

Molecular Formula
C20H18N2O6S2
SMILES
CC1(CC(=O)C(C(=O)C1)(SC2=CC=C(C=C2)[N+](=O)[O-])SC3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C20H18N2O6S2/c1-19(2)11-17(23)20(18(24)12-19,29-15-7-3-13(4-8-15)21(25)26)30-16-9-5-14(6-10-16)22(27)28/h3-10H,11-12H2,1-2H3
InChIKey
AONFIXHVXJJAIP-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2,2-bis[(4-nitrophenyl)sulfanyl]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.06064 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06792 194.2
[M+Na]+ 469.04986 206.3
[M+NH4]+ 464.09446 203.1
[M+K]+ 485.02380 198.0
[M-H]- 445.05336 200.9
[M+Na-2H]- 467.03531 203.9
[M]+ 446.06009 198.7
[M]- 446.06119 198.7
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.