CID 315336

33611-72-2

Structural Information

Molecular Formula
C14H20Cl2O2
SMILES
CC(C)(C)C1=CC(=O)C(C(C1=O)Cl)(C(C)(C)C)Cl
InChI
InChI=1S/C14H20Cl2O2/c1-12(2,3)8-7-9(17)14(16,13(4,5)6)11(15)10(8)18/h7,11H,1-6H3
InChIKey
JSACLUOJBWRMBY-UHFFFAOYSA-N
Compound name
2,5-ditert-butyl-5,6-dichlorocyclohex-2-ene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

290.08405 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.09133 158.6
[M+Na]+ 313.07327 169.1
[M-H]- 289.07677 162.7
[M+NH4]+ 308.11787 178.9
[M+K]+ 329.04721 164.3
[M+H-H2O]+ 273.08131 157.1
[M+HCOO]- 335.08225 167.1
[M+CH3COO]- 349.09790 201.4
[M+Na-2H]- 311.05872 162.2
[M]+ 290.08350 162.8
[M]- 290.08460 162.8
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.