CID 69453

Trichloro-1,4-benzoquinone

Structural Information

Molecular Formula
C6HCl3O2
SMILES
C1=C(C(=O)C(=C(C1=O)Cl)Cl)Cl
InChI
InChI=1S/C6HCl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1H
InChIKey
KSFNQTZBTVALRV-UHFFFAOYSA-N
Compound name
2,3,5-trichlorocyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

265
Patents

209.9042 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.91148 131.6
[M+Na]+ 232.89342 144.3
[M-H]- 208.89692 134.6
[M+NH4]+ 227.93802 152.3
[M+K]+ 248.86736 139.0
[M+H-H2O]+ 192.90146 129.8
[M+HCOO]- 254.90240 141.3
[M+CH3COO]- 268.91805 183.9
[M+Na-2H]- 230.87887 135.5
[M]+ 209.90365 134.8
[M]- 209.90475 134.8
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