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
2
Annotation Hits

8
References

4880
Patents

174.02925 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.036526 128.8
[M+Na]+ 197.018468 138.6
[M-H]- 173.021974 129.1
[M+NH4]+ 192.063073 149.3
[M+K]+ 212.992408 136.0
[M+H-H2O]+ 157.026510 121.4
[M+HCOO]- 219.027451 149.4
[M+CH3COO]- 233.043101 178.5
[M+Na-2H]- 195.003916 135.8
[M]+ 174.02870142 125.3
[M]- 174.02979858 125.3
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