CID 599039

4-(trifluoromethyl)phthalic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

689
Patents

234.01399 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.021266 141.2
[M+Na]+ 257.003208 150.1
[M-H]- 233.006714 139.0
[M+NH4]+ 252.047813 157.6
[M+K]+ 272.977148 147.5
[M+H-H2O]+ 217.011250 133.9
[M+HCOO]- 279.012191 157.3
[M+CH3COO]- 293.027841 184.7
[M+Na-2H]- 254.988656 143.8
[M]+ 234.01344142 137.1
[M]- 234.01453858 137.1
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