CID 299847

4,4,4-trichloro-3-hydroxy-1-phenyl-butan-1-one

Structural Information

Molecular Formula
C10H9Cl3O2
SMILES
C1=CC=C(C=C1)C(=O)CC(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C10H9Cl3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5,9,15H,6H2
InChIKey
JTJFOKGHNOVCTC-UHFFFAOYSA-N
Compound name
4,4,4-trichloro-3-hydroxy-1-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

265.96683 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.97411 149.9
[M+Na]+ 288.95605 157.9
[M-H]- 264.95955 150.7
[M+NH4]+ 284.00065 167.0
[M+K]+ 304.92999 152.1
[M+H-H2O]+ 248.96409 147.2
[M+HCOO]- 310.96503 155.0
[M+CH3COO]- 324.98068 190.2
[M+Na-2H]- 286.94150 153.4
[M]+ 265.96628 152.1
[M]- 265.96738 152.1
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