CID 165478820

2168687-61-2

Structural Information

Molecular Formula
C9H5F3O4
SMILES
C1=CC(=C(C=C1C(=O)O)C=O)OC(F)(F)F
InChI
InChI=1S/C9H5F3O4/c10-9(11,12)16-7-2-1-5(8(14)15)3-6(7)4-13/h1-4H,(H,14,15)
InChIKey
GWYBMYNBHDLBEM-UHFFFAOYSA-N
Compound name
3-formyl-4-(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]+ 235.02127 141.1
[M+Na]+ 257.00321 150.7
[M-H]- 233.00671 140.2
[M+NH4]+ 252.04781 158.4
[M+K]+ 272.97715 148.5
[M+H-H2O]+ 217.01125 133.4
[M+HCOO]- 279.01219 159.7
[M+CH3COO]- 293.02784 186.2
[M+Na-2H]- 254.98866 145.4
[M]+ 234.01344 139.5
[M]- 234.01454 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

No patent data available for this compound.