CID 3386071

41533-03-3

Structural Information

Molecular Formula
C11H5Cl3O2
SMILES
C1=CC=C(C=C1)C2=C(C(=C(C(=O)O2)Cl)Cl)Cl
InChI
InChI=1S/C11H5Cl3O2/c12-7-8(13)10(16-11(15)9(7)14)6-4-2-1-3-5-6/h1-5H
InChIKey
UINGXNYKRUPFME-UHFFFAOYSA-N
Compound name
3,4,5-trichloro-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.93552 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.94280 150.4
[M+Na]+ 296.92474 163.1
[M-H]- 272.92824 156.8
[M+NH4]+ 291.96934 167.2
[M+K]+ 312.89868 157.8
[M+H-H2O]+ 256.93278 146.0
[M+HCOO]- 318.93372 160.0
[M+CH3COO]- 332.94937 163.7
[M+Na-2H]- 294.91019 155.5
[M]+ 273.93497 156.2
[M]- 273.93607 156.2
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

No patent data available for this compound.