CID 2736186

3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid

Structural Information

Molecular Formula
C5H4F6O2
SMILES
CC(C(=O)O)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C5H4F6O2/c1-3(2(12)13,4(6,7)8)5(9,10)11/h1H3,(H,12,13)
InChIKey
OIUKKVROQZMVDV-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1085
Patents

210.01155 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01883 133.1
[M+Na]+ 233.00077 142.0
[M-H]- 209.00427 125.1
[M+NH4]+ 228.04537 151.0
[M+K]+ 248.97471 140.7
[M+H-H2O]+ 193.00881 125.3
[M+HCOO]- 255.00975 144.4
[M+CH3COO]- 269.02540 182.5
[M+Na-2H]- 230.98622 138.0
[M]+ 210.01100 123.9
[M]- 210.01210 123.9
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