CID 11770

Pentafluorobenzoic acid

Structural Information

Molecular Formula
C7HF5O2
SMILES
C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)O
InChI
InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKey
YZERDTREOUSUHF-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentafluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

44
References

3816
Patents

211.98967 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.99695 130.8
[M+Na]+ 234.97889 143.4
[M-H]- 210.98239 128.2
[M+NH4]+ 230.02349 149.6
[M+K]+ 250.95283 139.9
[M+H-H2O]+ 194.98693 122.0
[M+HCOO]- 256.98787 148.6
[M+CH3COO]- 271.00352 186.7
[M+Na-2H]- 232.96434 132.0
[M]+ 211.98912 125.5
[M]- 211.99022 125.5
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