CID 69558

Pentafluorobenzaldehyde

Structural Information

Molecular Formula
C7HF5O
SMILES
C(=O)C1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H
InChIKey
QJXCFMJTJYCLFG-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentafluorobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

3266
Patents

195.99475 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.00203 126.8
[M+Na]+ 218.98397 140.2
[M-H]- 194.98747 125.6
[M+NH4]+ 214.02857 147.2
[M+K]+ 234.95791 136.7
[M+H-H2O]+ 178.99201 118.0
[M+HCOO]- 240.99295 147.0
[M+CH3COO]- 255.00860 186.4
[M+Na-2H]- 216.96942 129.8
[M]+ 195.99420 122.6
[M]- 195.99530 122.6
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