CID 53403646

1260759-93-0

Structural Information

Molecular Formula
C9H6F4O
SMILES
C1=CC(=C(C=C1CC=O)C(F)(F)F)F
InChI
InChI=1S/C9H6F4O/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13/h1-2,4-5H,3H2
InChIKey
QOOYHOHPLWWYNX-UHFFFAOYSA-N
Compound name
2-[4-fluoro-3-(trifluoromethyl)phenyl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

206.03548 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.042756 135.9
[M+Na]+ 229.024698 146.2
[M-H]- 205.028204 135.0
[M+NH4]+ 224.069303 155.3
[M+K]+ 244.998638 142.9
[M+H-H2O]+ 189.032740 127.5
[M+HCOO]- 251.033681 155.0
[M+CH3COO]- 265.049331 185.6
[M+Na-2H]- 227.010146 141.0
[M]+ 206.03493142 131.9
[M]- 206.03602858 131.9
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