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

8
Patents

218.01907 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.02635 138.2
[M+Na]+ 241.00829 147.9
[M-H]- 217.01179 137.3
[M+NH4]+ 236.05289 156.2
[M+K]+ 256.98223 145.1
[M+H-H2O]+ 201.01633 130.7
[M+HCOO]- 263.01727 156.5
[M+CH3COO]- 277.03292 184.1
[M+Na-2H]- 238.99374 142.4
[M]+ 218.01852 135.1
[M]- 218.01962 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