CID 137347601

4-(methoxycarbonyl)-3-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C10H7F3O4
SMILES
COC(=O)C1=C(C=C(C=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H7F3O4/c1-17-9(16)6-3-2-5(8(14)15)4-7(6)10(11,12)13/h2-4H,1H3,(H,14,15)
InChIKey
PRKSAANDQBPDTD-UHFFFAOYSA-N
Compound name
4-methoxycarbonyl-3-(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]+ 249.03693 145.5
[M+Na]+ 271.01887 154.5
[M-H]- 247.02237 144.6
[M+NH4]+ 266.06347 162.2
[M+K]+ 286.99281 152.6
[M+H-H2O]+ 231.02691 137.8
[M+HCOO]- 293.02785 162.8
[M+CH3COO]- 307.04350 189.5
[M+Na-2H]- 269.00432 148.1
[M]+ 248.02910 143.6
[M]- 248.03020 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.