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

35
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

literature stripe

Patent stripe

patents stripe