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]+ 198.94788 132.1
[M+Na]+ 220.92982 143.0
[M-H]- 196.93332 133.2
[M+NH4]+ 215.97442 152.5
[M+K]+ 236.90376 137.3
[M+H-H2O]+ 180.93786 130.3
[M+HCOO]- 242.93880 139.7
[M+CH3COO]- 256.95445 180.0
[M+Na-2H]- 218.91527 136.1
[M]+ 197.94005 133.0
[M]- 197.94115 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.