CID 83856190

1450909-97-3

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]+ 225.033336 139.4
[M+Na]+ 247.015278 149.2
[M-H]- 223.018784 137.1
[M+NH4]+ 242.059883 157.7
[M+K]+ 262.989218 145.9
[M+H-H2O]+ 207.023320 130.3
[M+HCOO]- 269.024261 155.8
[M+CH3COO]- 283.039911 187.8
[M+Na-2H]- 245.000726 145.3
[M]+ 224.02551142 133.1
[M]- 224.02660858 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