CID 54182722

4-(2,2,2-trifluoroethyl)benzaldehyde

Structural Information

Molecular Formula
C9H7F3O
SMILES
C1=CC(=CC=C1CC(F)(F)F)C=O
InChI
InChI=1S/C9H7F3O/c10-9(11,12)5-7-1-3-8(6-13)4-2-7/h1-4,6H,5H2
InChIKey
PCYNRZZHBBBWCC-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

188.0449 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.052176 133.6
[M+Na]+ 211.034118 142.9
[M-H]- 187.037624 133.7
[M+NH4]+ 206.078723 153.5
[M+K]+ 227.008058 140.1
[M+H-H2O]+ 171.042160 125.9
[M+HCOO]- 233.043101 153.9
[M+CH3COO]- 247.058751 181.6
[M+Na-2H]- 209.019566 140.0
[M]+ 188.04435142 130.5
[M]- 188.04544858 130.5
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