CID 43380195

Methyl 4-amino-3-(2,2,2-trifluoroethoxy)benzoate

Structural Information

Molecular Formula
C10H10F3NO3
SMILES
COC(=O)C1=CC(=C(C=C1)N)OCC(F)(F)F
InChI
InChI=1S/C10H10F3NO3/c1-16-9(15)6-2-3-7(14)8(4-6)17-5-10(11,12)13/h2-4H,5,14H2,1H3
InChIKey
OYZHTBVZZYAWAX-UHFFFAOYSA-N
Compound name
methyl 4-amino-3-(2,2,2-trifluoroethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

249.06128 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06856 149.2
[M+Na]+ 272.05050 157.8
[M-H]- 248.05400 148.9
[M+NH4]+ 267.09510 166.2
[M+K]+ 288.02444 155.9
[M+H-H2O]+ 232.05854 140.8
[M+HCOO]- 294.05948 169.0
[M+CH3COO]- 308.07513 194.2
[M+Na-2H]- 270.03595 152.5
[M]+ 249.06073 147.2
[M]- 249.06183 147.2
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