CID 605139

3-(trifluoromethoxy)benzaldehyde

Structural Information

Molecular Formula
C8H5F3O2
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C=O
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H
InChIKey
FQEVHRCPXFKJHF-UHFFFAOYSA-N
Compound name
3-(trifluoromethoxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1629
Patents

190.02417 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.031446 132.2
[M+Na]+ 213.013388 141.9
[M-H]- 189.016894 132.4
[M+NH4]+ 208.057993 152.0
[M+K]+ 228.987328 139.8
[M+H-H2O]+ 173.021430 124.5
[M+HCOO]- 235.022371 153.0
[M+CH3COO]- 249.038021 180.5
[M+Na-2H]- 210.998836 139.2
[M]+ 190.02362142 130.2
[M]- 190.02471858 130.2
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