CID 294315

Nsc162379

Structural Information

Molecular Formula
C15H10F12O5
SMILES
CC(C(=O)C1=CC(=C(C=C1C(C(F)(F)F)(C(F)(F)F)O)O)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C15H10F12O5/c1-4(10(31,12(16,17)18)13(19,20)21)9(30)5-2-7(28)8(29)3-6(5)11(32,14(22,23)24)15(25,26)27/h2-4,28-29,31-32H,1H3
InChIKey
PKRWWGDOGNPXNN-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydroxyphenyl]-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.03366 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.04094 193.3
[M+Na]+ 521.02288 201.2
[M-H]- 497.02638 178.7
[M+NH4]+ 516.06748 167.2
[M+K]+ 536.99682 197.6
[M+H-H2O]+ 481.03092 180.8
[M+HCOO]- 543.03186 178.4
[M+CH3COO]- 557.04751 228.4
[M+Na-2H]- 519.00833 193.6
[M]+ 498.03311 174.3
[M]- 498.03421 174.3
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.