CID 948589

2-(2,5-dichlorophenyl)-1,4-benzoquinone

Structural Information

Molecular Formula
C12H6Cl2O2
SMILES
C1=CC(=C(C=C1Cl)C2=CC(=O)C=CC2=O)Cl
InChI
InChI=1S/C12H6Cl2O2/c13-7-1-3-11(14)9(5-7)10-6-8(15)2-4-12(10)16/h1-6H
InChIKey
ZKHFYORNAYYOTM-UHFFFAOYSA-N
Compound name
2-(2,5-dichlorophenyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

102
Patents

251.97449 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.98177 147.4
[M+Na]+ 274.96371 159.3
[M-H]- 250.96721 154.3
[M+NH4]+ 270.00831 166.3
[M+K]+ 290.93765 153.0
[M+H-H2O]+ 234.97175 142.6
[M+HCOO]- 296.97269 162.2
[M+CH3COO]- 310.98834 191.7
[M+Na-2H]- 272.94916 151.6
[M]+ 251.97394 150.8
[M]- 251.97504 150.8
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.