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 144.4
[M+Na]+ 261.03451 152.5
[M-H]- 237.03801 142.5
[M+NH4]+ 256.07911 161.1
[M+K]+ 277.00845 151.5
[M+H-H2O]+ 221.04255 138.0
[M+HCOO]- 283.04349 159.4
[M+CH3COO]- 297.05914 183.9
[M+Na-2H]- 259.01996 148.9
[M]+ 238.04474 141.8
[M]- 238.04584 141.8
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.