CID 67996

4-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H5F3O
SMILES
C1=CC(=CC=C1C=O)C(F)(F)F
InChI
InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H
InChIKey
BEOBZEOPTQQELP-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

15
References

8133
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 128.8
[M+Na]+ 197.01847 138.6
[M-H]- 173.02197 129.1
[M+NH4]+ 192.06307 149.3
[M+K]+ 212.99241 136.0
[M+H-H2O]+ 157.02651 121.4
[M+HCOO]- 219.02745 149.4
[M+CH3COO]- 233.04310 178.5
[M+Na-2H]- 195.00392 135.8
[M]+ 174.02870 125.3
[M]- 174.02980 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.