CID 91882507

4-(methoxycarbonyl)-2-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C10H7F3O4
SMILES
COC(=O)C1=CC(=C(C=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H7F3O4/c1-17-9(16)5-2-3-6(8(14)15)7(4-5)10(11,12)13/h2-4H,1H3,(H,14,15)
InChIKey
TXPFENIWMFBXIL-UHFFFAOYSA-N
Compound name
4-methoxycarbonyl-2-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.02965 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.036926 145.5
[M+Na]+ 271.018868 154.5
[M-H]- 247.022374 144.6
[M+NH4]+ 266.063473 162.2
[M+K]+ 286.992808 152.6
[M+H-H2O]+ 231.026910 137.8
[M+HCOO]- 293.027851 162.8
[M+CH3COO]- 307.043501 189.5
[M+Na-2H]- 269.004316 148.1
[M]+ 248.02910142 143.6
[M]- 248.03019858 143.6
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.