CID 83856190

3-(pentafluoroethyl)benzaldehyde

Structural Information

Molecular Formula
C9H5F5O
SMILES
C1=CC(=CC(=C1)C(C(F)(F)F)(F)F)C=O
InChI
InChI=1S/C9H5F5O/c10-8(11,9(12,13)14)7-3-1-2-6(4-7)5-15/h1-5H
InChIKey
GRROUARZJYMBFH-UHFFFAOYSA-N
Compound name
3-(1,1,2,2,2-pentafluoroethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

224.02606 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03334 139.4
[M+Na]+ 247.01528 149.2
[M-H]- 223.01878 137.1
[M+NH4]+ 242.05988 157.7
[M+K]+ 262.98922 145.9
[M+H-H2O]+ 207.02332 130.3
[M+HCOO]- 269.02426 155.8
[M+CH3COO]- 283.03991 187.8
[M+Na-2H]- 245.00073 145.3
[M]+ 224.02551 133.1
[M]- 224.02661 133.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe