CID 2737807

2,5-bis(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C9H4F6O
SMILES
C1=CC(=C(C=C1C(F)(F)F)C=O)C(F)(F)F
InChI
InChI=1S/C9H4F6O/c10-8(11,12)6-1-2-7(9(13,14)15)5(3-6)4-16/h1-4H
InChIKey
PICGJIQKPLBIES-UHFFFAOYSA-N
Compound name
2,5-bis(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

221
Patents

242.01663 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.023906 142.1
[M+Na]+ 265.005848 153.0
[M-H]- 241.009354 138.8
[M+NH4]+ 260.050453 159.9
[M+K]+ 280.979788 149.3
[M+H-H2O]+ 225.013890 132.3
[M+HCOO]- 287.014831 157.4
[M+CH3COO]- 301.030481 191.3
[M+Na-2H]- 262.991296 146.7
[M]+ 242.01608142 134.8
[M]- 242.01717858 134.8
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