CID 4770946

4-(2,2,2-trifluoroethoxy)benzaldehyde

Structural Information

Molecular Formula
C9H7F3O2
SMILES
C1=CC(=CC=C1C=O)OCC(F)(F)F
InChI
InChI=1S/C9H7F3O2/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-5H,6H2
InChIKey
VQGWQLMGMVUITG-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethoxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

204.03981 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04709 137.0
[M+Na]+ 227.02903 146.3
[M-H]- 203.03253 137.1
[M+NH4]+ 222.07363 156.2
[M+K]+ 243.00297 143.9
[M+H-H2O]+ 187.03707 129.1
[M+HCOO]- 249.03801 157.5
[M+CH3COO]- 263.05366 183.6
[M+Na-2H]- 225.01448 143.4
[M]+ 204.03926 135.3
[M]- 204.04036 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

literature stripe

Patent stripe

patents stripe