CID 123067

2-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H5F3O
SMILES
C1=CC=C(C(=C1)C=O)C(F)(F)F
InChI
InChI=1S/C8H5F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-5H
InChIKey
ZDVRPKUWYQVVDX-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4254
Patents

174.02925 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.03653 138.8
[M+Na]+ 197.01847 148.9
[M+NH4]+ 192.06307 145.0
[M+K]+ 212.99241 143.1
[M-H]- 173.02197 136.1
[M+Na-2H]- 195.00392 143.8
[M]+ 174.02870 139.3
[M]- 174.02980 139.3
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