CID 83136000

1546738-49-1

Structural Information

Molecular Formula
C8H13F3O2
SMILES
CC(C)(C)C(CC(F)(F)F)C(=O)O
InChI
InChI=1S/C8H13F3O2/c1-7(2,3)5(6(12)13)4-8(9,10)11/h5H,4H2,1-3H3,(H,12,13)
InChIKey
UPQLCMWTLMHLED-UHFFFAOYSA-N
Compound name
2-tert-butyl-4,4,4-trifluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.08676 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09404 139.4
[M+Na]+ 221.07598 146.4
[M-H]- 197.07948 134.6
[M+NH4]+ 216.12058 158.2
[M+K]+ 237.04992 145.6
[M+H-H2O]+ 181.08402 133.4
[M+HCOO]- 243.08496 153.5
[M+CH3COO]- 257.10061 183.0
[M+Na-2H]- 219.06143 142.4
[M]+ 198.08621 135.4
[M]- 198.08731 135.4
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.