CID 781837

Sodium 4-(4-chlorophenyl)-1,1,1-trifluoro-4-oxobut-2-en-2-olate

Structural Information

Molecular Formula
C10H6ClF3O2
SMILES
C1=CC(=CC=C1C(=CC(=O)C(F)(F)F)O)Cl
InChI
InChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5,15H
InChIKey
RESLPNKXHQNERF-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

250.00084 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00812 144.6
[M+Na]+ 272.99006 153.7
[M-H]- 248.99356 143.2
[M+NH4]+ 268.03466 162.0
[M+K]+ 288.96400 148.5
[M+H-H2O]+ 232.99810 138.0
[M+HCOO]- 294.99904 157.1
[M+CH3COO]- 309.01469 187.8
[M+Na-2H]- 270.97551 147.4
[M]+ 250.00029 141.6
[M]- 250.00139 141.6
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

patents stripe