CID 18441927

3-formyl-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C9H5F3O3
SMILES
C1=C(C=C(C=C1C(=O)O)C(F)(F)F)C=O
InChI
InChI=1S/C9H5F3O3/c10-9(11,12)7-2-5(4-13)1-6(3-7)8(14)15/h1-4H,(H,14,15)
InChIKey
JXRQDLMMHRJEAY-UHFFFAOYSA-N
Compound name
3-formyl-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

218.01907 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.026346 138.2
[M+Na]+ 241.008288 147.9
[M-H]- 217.011794 137.3
[M+NH4]+ 236.052893 156.2
[M+K]+ 256.982228 145.1
[M+H-H2O]+ 201.016330 130.7
[M+HCOO]- 263.017271 156.5
[M+CH3COO]- 277.032921 184.1
[M+Na-2H]- 238.993736 142.4
[M]+ 218.01852142 135.1
[M]- 218.01961858 135.1
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