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

13849
Patents

213.98648 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.993756 131.2
[M+Na]+ 236.975698 140.4
[M-H]- 212.979204 122.0
[M+NH4]+ 232.020303 148.7
[M+K]+ 252.949638 139.0
[M+H-H2O]+ 196.983740 122.5
[M+HCOO]- 258.984681 141.7
[M+CH3COO]- 273.000331 183.2
[M+Na-2H]- 234.961146 136.0
[M]+ 213.98593142 120.3
[M]- 213.98702858 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

literature stripe

Patent stripe

patents stripe