CID 4962680

1007036-53-4

Structural Information

Molecular Formula
C13H13F3O2
SMILES
CC1=CC(=C(C(=C1)C)C(=CC(=O)C(F)(F)F)O)C
InChI
InChI=1S/C13H13F3O2/c1-7-4-8(2)12(9(3)5-7)10(17)6-11(18)13(14,15)16/h4-6,17H,1-3H3
InChIKey
HYTBRWXISQVESS-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-4-hydroxy-4-(2,4,6-trimethylphenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.08676 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09404 152.5
[M+Na]+ 281.07598 161.4
[M-H]- 257.07948 151.5
[M+NH4]+ 276.12058 169.4
[M+K]+ 297.04992 157.7
[M+H-H2O]+ 241.08402 145.1
[M+HCOO]- 303.08496 168.4
[M+CH3COO]- 317.10061 195.6
[M+Na-2H]- 279.06143 152.8
[M]+ 258.08621 149.2
[M]- 258.08731 149.2
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.