CID 23067883

4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

Structural Information

Molecular Formula
C9H5F5O2
SMILES
C1=CC(=CC=C1C(=O)O)C(C(F)(F)F)(F)F
InChI
InChI=1S/C9H5F5O2/c10-8(11,9(12,13)14)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)
InChIKey
WJKRCWXOKSNIAD-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

43
Patents

240.02097 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02825 142.4
[M+Na]+ 263.01019 151.5
[M-H]- 239.01369 138.7
[M+NH4]+ 258.05479 159.2
[M+K]+ 278.98413 148.3
[M+H-H2O]+ 223.01823 133.5
[M+HCOO]- 285.01917 156.6
[M+CH3COO]- 299.03482 188.0
[M+Na-2H]- 260.99564 146.8
[M]+ 240.02042 135.0
[M]- 240.02152 135.0
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