CID 11320987

3,3,3-trifluoro-2-methylpropanoic acid

Structural Information

Molecular Formula
C4H5F3O2
SMILES
CC(C(=O)O)C(F)(F)F
InChI
InChI=1S/C4H5F3O2/c1-2(3(8)9)4(5,6)7/h2H,1H3,(H,8,9)
InChIKey
DQOGDQIDOONUSK-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

402
Patents

142.02417 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.031446 121.7
[M+Na]+ 165.013388 129.8
[M-H]- 141.016894 117.3
[M+NH4]+ 160.057993 142.5
[M+K]+ 180.987328 129.6
[M+H-H2O]+ 125.021430 115.7
[M+HCOO]- 187.022371 138.7
[M+CH3COO]- 201.038021 171.1
[M+Na-2H]- 162.998836 125.9
[M]+ 142.02362142 116.9
[M]- 142.02471858 116.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe