CID 18923074

65824-98-8

Structural Information

Molecular Formula
C8H5Cl3O2
SMILES
CCC1=C(C(=O)C(=C(C1=O)Cl)Cl)Cl
InChI
InChI=1S/C8H5Cl3O2/c1-2-3-4(9)8(13)6(11)5(10)7(3)12/h2H2,1H3
InChIKey
NVAUBJHBSGBOGS-UHFFFAOYSA-N
Compound name
2,3,5-trichloro-6-ethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

237.93552 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.942796 140.0
[M+Na]+ 260.924738 152.7
[M-H]- 236.928244 143.0
[M+NH4]+ 255.969343 159.9
[M+K]+ 276.898678 147.0
[M+H-H2O]+ 220.932780 138.1
[M+HCOO]- 282.933721 149.1
[M+CH3COO]- 296.949371 190.8
[M+Na-2H]- 258.910186 142.2
[M]+ 237.93497142 144.2
[M]- 237.93606858 144.2
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

patents stripe