CID 136247

3,5-bis(trifluoromethyl)benzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1840
Patents

242.01663 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.02391 142.1
[M+Na]+ 265.00585 153.0
[M-H]- 241.00935 138.8
[M+NH4]+ 260.05045 159.9
[M+K]+ 280.97979 149.3
[M+H-H2O]+ 225.01389 132.3
[M+HCOO]- 287.01483 157.4
[M+CH3COO]- 301.03048 191.3
[M+Na-2H]- 262.99130 146.7
[M]+ 242.01608 134.8
[M]- 242.01718 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

literature stripe

Patent stripe

patents stripe