CID 16227664

929974-43-6

Structural Information

Molecular Formula
C9H9F3O4
SMILES
CC1=CC=C(O1)C(CC(=O)O)(C(F)(F)F)O
InChI
InChI=1S/C9H9F3O4/c1-5-2-3-6(16-5)8(15,4-7(13)14)9(10,11)12/h2-3,15H,4H2,1H3,(H,13,14)
InChIKey
VBOTUWXOFROWQV-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.04529 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.05257 155.3
[M+Na]+ 261.03451 160.8
[M+NH4]+ 256.07911 158.4
[M+K]+ 277.00845 160.9
[M-H]- 237.03801 149.7
[M+Na-2H]- 259.01996 155.0
[M]+ 238.04474 154.0
[M]- 238.04584 154.0
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.