CID 62

2,4,5-trichlorocyclohexa-2,5-dien-1-ol

Structural Information

Molecular Formula
C6H5Cl3O
SMILES
C1=C(C(C=C(C1O)Cl)Cl)Cl
InChI
InChI=1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H
InChIKey
KRQUJBMPSDPYMT-UHFFFAOYSA-N
Compound name
2,4,5-trichlorocyclohexa-2,5-dien-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

197.9406 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.947876 132.1
[M+Na]+ 220.929818 143.0
[M-H]- 196.933324 133.2
[M+NH4]+ 215.974423 152.5
[M+K]+ 236.903758 137.3
[M+H-H2O]+ 180.937860 130.3
[M+HCOO]- 242.938801 139.7
[M+CH3COO]- 256.954451 180.0
[M+Na-2H]- 218.915266 136.1
[M]+ 197.94005142 133.0
[M]- 197.94114858 133.0
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

No patent data available for this compound.