CID 11148047

3,3,4,4,4-pentafluorobutanoic acid

Structural Information

Molecular Formula
C4H3F5O2
SMILES
C(C(=O)O)C(C(F)(F)F)(F)F
InChI
InChI=1S/C4H3F5O2/c5-3(6,1-2(10)11)4(7,8)9/h1H2,(H,10,11)
InChIKey
UVLNQGHDUGHTGV-UHFFFAOYSA-N
Compound name
3,3,4,4,4-pentafluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

368
Patents

178.00533 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01261 126.5
[M+Na]+ 200.99455 135.3
[M-H]- 176.99805 119.5
[M+NH4]+ 196.03915 145.7
[M+K]+ 216.96849 134.2
[M+H-H2O]+ 161.00259 119.1
[M+HCOO]- 223.00353 140.7
[M+CH3COO]- 237.01918 176.6
[M+Na-2H]- 198.98000 131.5
[M]+ 178.00478 119.0
[M]- 178.00588 119.0
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