CID 3029720

2-pentanone, 1-chloro-4-hydroxy-5,5,5-trifluoro-4-(trifluoromethyl)-

Structural Information

Molecular Formula
C6H5ClF6O2
SMILES
C(C(=O)CCl)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C6H5ClF6O2/c7-2-3(14)1-4(15,5(8,9)10)6(11,12)13/h15H,1-2H2
InChIKey
NAOYHAKZLFCKQW-UHFFFAOYSA-N
Compound name
1-chloro-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.98822 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.99550 140.8
[M+Na]+ 280.97744 150.1
[M-H]- 256.98094 132.7
[M+NH4]+ 276.02204 157.7
[M+K]+ 296.95138 146.4
[M+H-H2O]+ 240.98548 133.5
[M+HCOO]- 302.98642 147.6
[M+CH3COO]- 317.00207 189.2
[M+Na-2H]- 278.96289 145.1
[M]+ 257.98767 134.1
[M]- 257.98877 134.1
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