CID 13004972

4,4,4-trifluoro-2-oxobutanoic acid

Structural Information

Molecular Formula
C4H3F3O3
SMILES
C(C(=O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C4H3F3O3/c5-4(6,7)1-2(8)3(9)10/h1H2,(H,9,10)
InChIKey
IXGAKEYUIVMAER-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-2-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

156.00343 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.01071 123.0
[M+Na]+ 178.99265 131.3
[M-H]- 154.99615 118.5
[M+NH4]+ 174.03725 143.0
[M+K]+ 194.96659 130.9
[M+H-H2O]+ 139.00069 116.8
[M+HCOO]- 201.00163 140.4
[M+CH3COO]- 215.01728 172.2
[M+Na-2H]- 176.97810 127.2
[M]+ 156.00288 118.9
[M]- 156.00398 118.9
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