CID 67990

3-(trifluoromethyl)benzaldehyde

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

3
References

4975
Patents

174.02925 Da
Monoisotopic Mass

2.5
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