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
6
Annotation Hits

353
References

13577
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

literature stripe

Patent stripe

patents stripe