CID 4770947

3-(2,2,2-trifluoroethoxy)benzaldehyde

Structural Information

Molecular Formula
C9H7F3O2
SMILES
C1=CC(=CC(=C1)OCC(F)(F)F)C=O
InChI
InChI=1S/C9H7F3O2/c10-9(11,12)6-14-8-3-1-2-7(4-8)5-13/h1-5H,6H2
InChIKey
VXNUKVSIHDRZRA-UHFFFAOYSA-N
Compound name
3-(2,2,2-trifluoroethoxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

204.03981 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.047086 137.0
[M+Na]+ 227.029028 146.3
[M-H]- 203.032534 137.1
[M+NH4]+ 222.073633 156.2
[M+K]+ 243.002968 143.9
[M+H-H2O]+ 187.037070 129.1
[M+HCOO]- 249.038011 157.5
[M+CH3COO]- 263.053661 183.6
[M+Na-2H]- 225.014476 143.4
[M]+ 204.03926142 135.3
[M]- 204.04035858 135.3
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

patents stripe