CID 153931343

4-formyl-3-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C9H5F3O4
SMILES
C1=CC(=C(C=C1C(=O)O)OC(F)(F)F)C=O
InChI
InChI=1S/C9H5F3O4/c10-9(11,12)16-7-3-5(8(14)15)1-2-6(7)4-13/h1-4H,(H,14,15)
InChIKey
TUGNZOUFGYZEOL-UHFFFAOYSA-N
Compound name
4-formyl-3-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.01399 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.021266 141.1
[M+Na]+ 257.003208 150.7
[M-H]- 233.006714 140.2
[M+NH4]+ 252.047813 158.4
[M+K]+ 272.977148 148.5
[M+H-H2O]+ 217.011250 133.4
[M+HCOO]- 279.012191 159.7
[M+CH3COO]- 293.027841 186.2
[M+Na-2H]- 254.988656 145.4
[M]+ 234.01344142 139.5
[M]- 234.01453858 139.5
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