CID 86920

17044-70-1

Structural Information

Molecular Formula
C8H6Cl2O2
SMILES
CC(=O)C1=CC(=C(C(=C1)Cl)O)Cl
InChI
InChI=1S/C8H6Cl2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3
InChIKey
FXSIZYWHUQEXPC-UHFFFAOYSA-N
Compound name
1-(3,5-dichloro-4-hydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

112
Patents

203.97449 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.98177 133.8
[M+Na]+ 226.96371 145.1
[M-H]- 202.96721 136.5
[M+NH4]+ 222.00831 154.2
[M+K]+ 242.93765 140.1
[M+H-H2O]+ 186.97175 131.1
[M+HCOO]- 248.97269 147.3
[M+CH3COO]- 262.98834 181.8
[M+Na-2H]- 224.94916 137.8
[M]+ 203.97394 137.3
[M]- 203.97504 137.3
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