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
3
Annotation Hits

15
References

8042
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

literature stripe

Patent stripe

patents stripe