CID 9777

Heptafluorobutyric acid

Structural Information

Molecular Formula
C4HF7O2
SMILES
C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
InChIKey
YPJUNDFVDDCYIH-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,4-heptafluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

353
References

13700
Patents

213.98648 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.99376 131.2
[M+Na]+ 236.97570 140.4
[M-H]- 212.97920 122.0
[M+NH4]+ 232.02030 148.7
[M+K]+ 252.94964 139.0
[M+H-H2O]+ 196.98374 122.5
[M+HCOO]- 258.98468 141.7
[M+CH3COO]- 273.00033 183.2
[M+Na-2H]- 234.96115 136.0
[M]+ 213.98593 120.3
[M]- 213.98703 120.3
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.