CID 2777354

2-(trifluoromethoxy)terephthalic acid

Structural Information

Molecular Formula
C9H5F3O5
SMILES
C1=CC(=C(C=C1C(=O)O)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C9H5F3O5/c10-9(11,12)17-6-3-4(7(13)14)1-2-5(6)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey
VVTIYBRREAGBBA-UHFFFAOYSA-N
Compound name
2-(trifluoromethoxy)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

62
Patents

250.00891 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01619 143.9
[M+Na]+ 272.99813 152.6
[M-H]- 249.00163 141.6
[M+NH4]+ 268.04273 159.6
[M+K]+ 288.97207 150.7
[M+H-H2O]+ 233.00617 136.3
[M+HCOO]- 295.00711 160.2
[M+CH3COO]- 309.02276 186.9
[M+Na-2H]- 270.98358 146.6
[M]+ 250.00836 141.3
[M]- 250.00946 141.3
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