CID 170915657

3-fluoro-4-(2,2,2-trifluoroethyl)benzaldehyde

Structural Information

Molecular Formula
C9H6F4O
SMILES
C1=CC(=C(C=C1C=O)F)CC(F)(F)F
InChI
InChI=1S/C9H6F4O/c10-8-3-6(5-14)1-2-7(8)4-9(11,12)13/h1-3,5H,4H2
InChIKey
JVDFNBLIJVINJO-UHFFFAOYSA-N
Compound name
3-fluoro-4-(2,2,2-trifluoroethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.03548 Da
Monoisotopic Mass

2.9
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.