CID 10241567

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

188.0449 Da
Monoisotopic Mass

3.1
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

No literature data available for this compound.

Patent stripe

patents stripe